510 results about "Molecule docking" patented technology

The invention discloses sturgeon ovary active peptide with ovary aging resistance and a preparation method of the sturgeon ovary active peptide. According to the invention, sturgeon ovary is taken as a raw material, and peptide with the highest ovarian aging resistance activity is selected from different enzymolysis combinations through an in-vitro anti-oxidation test and an ovarian granular cell and caenorhabditis elegans test; three sturgeon ovary active peptide sequences with ovary senescence resistance activity are screened by virtue of bioinformatics technologies such as mass spectrum identification, molecular docking and the like, and the amino acid sequences of the sturgeon ovary active peptide sequences are Phe-Met-Ile (FMI), Phe-Asp-Pro-Phe (FDPF) and Ser-Trp-Pro-Trp-Gln (SWPWQ). The sturgeon ovarian peptide prepared by the method not only has remarkable anti-premature ovarian failure activity and successfully solves the problem of high-valued utilization of sturgeon byproducts, but also can be used as a natural and efficient functional factor, is widely applied to functional products in the related fields of health care products, cosmetics, medicines and the like, and has a wide application prospect. And the method shows extremely wide market application prospects and huge economic values.

The invention relates to the field of molecular targeted therapy, and discloses an application of an SLC16A5 (MCT6) small-molecule inhibitor MCT6-Ai7-2 in preparation of a medicine for treating acute myeloid leukemia (AML). The inhibitor takes an SLC16A5 protein structure predicted by Alphafold as a target spot, and is obtained through compound database screening, molecular docking and druggability optimization. An in-vitro experiment proves that MCT6-Ai7-2 can remarkably inhibit proliferation of AML cell lines such as U937 and MOLM-13, induce cell apoptosis and retard a cell cycle, has an inhibiting effect on a primary AML patient specimen and is relatively low in toxicity to normal cells; in-vivo experiments show that the compound is effective and has good safety in AML model mice. In addition, the MCT6-Ai7-2 and the vinca can be combined to synergistically enhance the inhibition effect on vinca drug-resistant cells, and by reducing the expression of anti-apoptotic protein MCL-1, the activation of pro-apoptotic factors BIM and tBID is promoted to play a role. The invention provides a novel targeting drug and strategy for treatment of AML (especially drug-resistant or recurrent patients).

The invention belongs to the technical field of biology, and particularly relates to milk-derived pentapeptide for promoting calcium mineral absorption and application of the milk-derived pentapeptide. The CPP containing the high-activity peptide fragment is obtained by optimizing a process, and the influence of the CPP on mineral absorption is verified by utilizing a zebra fish model. Then, the pentapeptide GPFPI with calcium absorption promoting activity is screened out from the CPP in combination with peptidomics and a molecular docking technology, functional verification is carried out, it is found that the pentapeptide presents a dose-dependent trend on Ca < 2 + > transport, the Ca < 2 + > transport amount is remarkably increased by 23.23% at 10 mu M, and meanwhile, zebra fish experiments show that intervention of the GPFPI effectively reverses accumulated optical density value reduction caused by dexamethasone, and the effect of inhibiting calcium absorption is achieved. Compared with a manufacturing module, the skull accumulative optical density value of a GPFPI (2-20 mu M) processing group is remarkably increased. It is shown that the synthetic peptide GPFPI can effectively promote Ca < 2 + > transfer and absorption, improve the osteoporosis symptom of zebra fish and increase deposition of calcium in bones.

The invention discloses a tortoise shell bioactive peptide and a preparation method and application thereof.The tortoise shell bioactive peptide comprises one or more of EHTVVY, GPKKDQK, SPLSDVRGH, SENADKGALS and DPKMNGLK. The preparation method comprises the steps of preparation of tortoise shell protein hydrolysate, ultrafiltration separation, anion exchange resin separation, gel column separation, de novo sequencing analysis, molecular docking screening and solid-phase synthesis. The tortoise shell bioactive peptide can be applied to the fields of oxidation resistance and immunoregulation. The method disclosed by the invention is a separation, purification and identification technical method of the tortoise shell specific antioxidant polypeptide based on activity guidance, and has the advantages of clear components, clear activity, clear mechanism and the like; the obtained specific polypeptide has important significance for functional product development of polypeptide compounds with clear tortoise shell components.

The invention discloses a deep learning-based umami peptide prediction method and system. The method comprises the following steps of S1, constructing a data set; s2, feature selection and processing; s3, constructing a Umami-Transform model: constructing the Umami-Transform model which comprises a feature processing and generating module, a sequence information processing module, a feature information processing module and a result output module; s4, model training; and S5, umami peptide prediction: inputting a peptide sequence to be detected into the trained Umami-Transformer model to obtain a probability prediction result that the peptide sequence is the umami peptide. According to the method, the Transform architecture and eight key physical and chemical characteristics are fused, so that peptide sequence information can be efficiently processed, and the prediction precision of the umami peptide is remarkably improved. All dipeptides to pentapeptides are screened by further combining with an exhaustion method, and an interaction mechanism between candidate peptides and the umami receptor T1R1 / T1R3 is analyzed through a molecular docking technology, so that the whole-process research from theoretical prediction to biological experimental verification is finally realized, and an innovative technical path is provided for efficient excavation and functional application of the umami peptides.

The invention discloses a method for screening potential efficacy raw materials of cosmetics by establishing a mathematical model based on molecular docking and physical and chemical properties of substances, and the method comprises the following steps: S1, aiming at semi-flexible molecular docking of a specific efficacy target, including pretreatment and simulated docking of a compound ligand and a target receptor; s2, querying and selecting cosmetic application related indexes in a database, wherein the specific indexes are molecular weight, the number of hydrogen bond receptors and donors, fat-water distribution coefficient, topological polar surface area and skin permeability; and S3, alternative compound screening, including data preprocessing, definition of optimal / inferior values and median values, primary screening of principal component analysis, weight coefficient determination by an entropy weight method and Topsis comprehensive evaluation. According to the method, reasonable non-experimental type indexes are found, so that the screening efficiency is effectively improved, the cost is effectively reduced, the scientific large-batch raw material screening requirement can be met, and besides the screening purpose, the potential size of alternative compounds can be predicted and quantified.

The invention discloses a tyrosinase inhibitory peptide from kelp as well as a preparation method and application of the tyrosinase inhibitory peptide. The preparation method comprises the following steps: pretreating kelp, fermenting the kelp by using lactobacillus plantarum, carrying out centrifugation, ultrafiltration and component identification on the obtained fermentation liquor to obtain the composition of kelp polypeptide, screening the tyrosinase inhibitory peptide through molecular docking, and finally carrying out solid-phase synthesis to obtain the tyrosinase inhibitory peptide prepared by the invention. The lactobacillus plantarum fermentation technology is simple and feasible, the production cost is low, equipment is easy to obtain, active ingredients in kelp can be released to the maximum extent, and the prepared polypeptide has the effect of inhibiting the activity of tyrosinase and can be used for developing a tyrosinase inhibitor.

The invention belongs to the technical field of plant active peptides, and particularly relates to a red kidney bean hypoglycemic active peptide and application thereof. The amino acid sequences of the hypoglycemic active peptide are FFGGPAF, SAKPFFSGL and PPGHPFVTF. The invention further discloses a preparation method of the hypoglycemic active peptide. FF, SL and PF for short. The polypeptide is prepared through enzymolysis of red kidney bean protein, and the polypeptide is identified by utilizing ultrafiltration separation and LC-MS / MS (Liquid Chromatography-Mass Spectrometry / Mass Spectrometry); the hypoglycemic active peptides which are high in hypoglycemic effect, free of toxicity, carcinogenicity and sensitization and capable of being absorbed by human intestinal tracts are screened out through a bioinformatics method and molecular docking, then the screened hypoglycemic active peptides and alpha-glucosidase are subjected to molecular docking, and finally three hypoglycemic active peptides FF, SL and PF are screened out. The invention finds that the hypoglycemic active peptides FF, SL and PF have high inhibitory activity on alpha-glucosidase, can obviously promote glucose consumption of insulin resistance model cells, and can be used for preparing hypoglycemic drugs, food and health care products.

According to the invention, a glycosyl transferase mutant derived from Bacillus licheniformis ZSP01 is used as a research object, AlphaFold 2 is used for constructing a three-dimensional structure of a protein, then technologies such as molecular docking and molecular dynamics simulation are used for analyzing amino acids far away from a catalytic center in glycosyl transferase, site-directed mutagenesis is carried out on the amino acids, and the glycosyl transferase is obtained. The activity of the mutant for catalytically synthesizing the icariside D2 glycosyltransferase is improved.

The invention discloses a novel benzofuran component in eupatorium chinense and application of the benzofuran component in anti-inflammatory activity. The obtained compound is separated from an eupatorium chinense extract. The eupatorium chinense root extract is separated by using an extraction method, macroporous adsorption resin impurity removal, Sephadex LH-20 gel column chromatography, high performance liquid chromatography and other methods. According to the present invention, all the separated compounds and the analogues thereof have good inhibition activity on target cyclooxygenase-2 of inflammation-related diseases, and have good inhibition activity on COX-2 enzyme, and the molecular docking experiment results show that the compounds and the target proteins have good binding energy. Therefore, the compound can be used for preparing drugs for treating inflammatory related diseases, or anti-inflammatory and analgesic drugs, or tumor drugs by inhibiting COX-2 enzyme, such as drugs for rheumatoid arthritis, osteoarthritis, ankylosing spondylitis, Alzheimer's disease and the like, and related natural lead compounds are provided.

The invention belongs to the technical field of food biology, and particularly relates to sea cucumber gonad-derived anti-inflammatory peptide as well as a preparation method and application thereof. The anti-inflammatory peptide is obtained by performing enzymolysis and molecular docking screening on sexual glands of sea cucumbers, and comprises at least one of peptides with amino acid sequences as shown in SEQ.ID.NO.1-3. Experiments prove that the anti-inflammatory peptide has high anti-inflammatory activity, provides a basis for preparing functional food from natural food sources, and has important significance for development of novel anti-inflammatory products.

The invention belongs to the technical field of biological medicine, and particularly relates to application of anethomycin in preparation of medicine for inhibiting cysteine protease activity. The invention discovers that anethomycin has the function of inhibiting the activity of virus cysteine protease, especially 3C or 3CL protease, for the first time. Molecular docking proves that anethomycin can effectively bind to the catalytic activity center of Senecavirus (SVA) 3C protease. An in-vitro FRET enzyme activity experiment proves that the inhibition rate of 50 [mu] M of anethomycin on SVA 3C protease reaches up to 88.5%. Cellular level experiments show that the anethomycin can significantly inhibit replication of SVA viruses, shows broad-spectrum antiviral activity on various viruses such as encephalomyocarditis viruses (EMCV), porcine reproductive and respiratory syndrome viruses (PRRSV) and porcine deltacoronaviruses (PDCoV), and is low in cytotoxicity and high in selectivity index (SI).

The application provides application of grass aconite in preparation of anti-epilepsy drugs and a mechanism analysis method, relates to the technical field of anti-epilepsy drugs, and discloses a "drug active ingredient-key target point-disease-pathway" network diagram of the grass aconite anti-epilepsy by starting from the chemical structure of the effective component of the grass aconite, applying network pharmacology and molecular docking technology, revealing how the active component of the grass aconite plays the drug efficacy through "multi-target point, multi-pathway and multi-pathway" combined regulation, predicting the anti-epilepsy target point and mechanism of the grass aconite, and providing certain theoretical reference for research and development of the grass aconite as an anti-epilepsy drug and a functional food.

The invention discloses a uric acid reducing polypeptide, the polypeptide is derived from a peptide fragment, the'bindingerge 'value of the peptide fragment in molecular docking with xanthine oxidase is less than-1.5 kcal / mol, and the peptide fragment, in molecular docking with the xanthine oxidase, of the polypeptide is derived from a Peptide Ranker biological activity score gt; and 0.7 of a polypeptide. The uric acid reducing polypeptide is obtained by screening natto powder subjected to pepsin enzymolysis, natto powder enzymatic hydrolysate obtained through enzymolysis has the activity of inhibiting xanthine oxidase, the screened uric acid reducing polypeptide can be developed into a uric acid reducing medicine, and active ingredients are added into functional food and health food, so that the uric acid reducing polypeptide has a good application prospect. Good market prospects are realized in medicine and food industries.

The invention discloses a preparation method and application of a benzofuran component in eupatorium chinense. The benzofuran component is separated from an eupatorium chinense extract. The eupatorium chinense root extract is separated by using an extraction method, macroporous adsorption resin impurity removal, HW-40F gel column chromatography, high performance liquid chromatography and other methods to obtain the benzofuran compound. According to the present invention, the inhibition activity of the separated compound on the diabetes-related target alpha-glucosidase is tested, the experimental result shows that the compound has good inhibition activity on the alpha-glucosidase, and the molecular docking experiment shows that the compound has good binding energy with the target protein alpha-glucosidase. Therefore, the compound can be used for preparing drugs for preventing, delaying or treating alpha-glucosidase diseases, especially type II diabetes and obesity, or can be used as a lead compound of the drugs.

The invention belongs to the technical field of biology, and particularly relates to casein source heptapeptide for promoting calcium absorption and utilization and application of the casein source heptapeptide. The CPP containing the high-activity peptide fragment is obtained through an optimization process, and the influence of the CPP on mineral absorption and conversion is evaluated by utilizing a mineral deficiency rat model; then, heptapeptide with calcium absorption promoting activity is screened out from the CPP in combination with peptiomics and molecular docking technologies, functional verification is carried out, it is found that when the VAPFPEV is 2 mu M, the Ca < 2 + > transport amount is remarkably increased by 25.25%, meanwhile, zebra fish experiments show that intervention of the VAPFPEV effectively reverses reduction of an accumulated optical density value caused by dexamethasone, and compared with a module making set, the VAPFPEV has the advantages that the VAPFPEV has the advantages that the VAPFPEV has the advantages that the VAPFPEV has the advantages that the VAPFPEV has the advantages that the VAPFPEV has the The skull accumulative optical density value of a VAPFPEV (1-20 [mu] M) processing group is obviously increased. It is shown that VAPFPEV can effectively promote Ca < 2 + > transfer and absorption, improve the osteoporosis symptom of zebra fish and increase deposition of calcium in bones.

The invention relates to the technical field of biochemistry, in particular to a specific affinity enrichment and preparation method of a torreya grandis protease hydrolysate ACE inhibitory peptide, which comprises the following steps: step 1, preparing and characterizing magnetic aminated Fe3O4 nanoparticles; step 2, preparing and characterizing the immobilized trypsin; 3, preparing and characterizing the immobilized ACE, and optimizing reaction conditions; step 4, determining the activity of the immobilized ACE; step 5, then preparing and specifically enriching the Chinese torreya antihypertensive peptide; step 6, then, carrying out molecular docking through AutoDock Vina; according to the method, genipin is adopted as a cross-linking agent, magnetic Fe3O4 nanoparticles with the ACE inhibitory peptide specific affinity recognition function are constructed, specific enrichment of the ACE inhibitory peptide from the torreya grandis cake protein hydrolysate is achieved, and specific separation is achieved.

The invention discloses a platelet growth factor derived polypeptide as well as a composition and application thereof. The amino acid sequence of the polypeptide is shown as Seq ID No: 1 (RP1601: LLKLLKKLLKKLLKK). KKIIKKL is used as a core active sequence, a variant library is designed by adopting a special design rule (AABB cycle rule), optimization is carried out by combining a polypeptide activity prediction system with a molecular docking technology, finally five candidate polypeptides are screened out, the polypeptide RP1601 has a better balance expression between drug effect and safety, and the polypeptide RP1601 is simple in structure, easy to synthesize and optimize and high in stability, and can be used for preparing a polypeptide RP1601. Therefore, the polypeptide is determined as an optimal candidate polypeptide; based on excellent anti-inflammatory, repair-promoting and anti-oxidation characteristics of the polypeptide, the invention further provides application of the polypeptide in cosmetics and medicines.

The invention discloses an application of a pharmaceutical composition of erianin (ERI) and sorafenib (SOR) in preparation of an anti-liver cancer drug. The invention further discloses a pharmaceutical composition which comprises ERI and SOR, and the specific molar ratio of ERI to SOR is optimized and determined through an in-vitro experiment. The composition is developed based on multi-mode screening (network pharmacology prediction, molecular docking and molecular dynamics simulation) of STAT3 targets, and in-vitro experiments prove that the composition has synergistic anti-tumor activity and can be used for preparing anti-liver cancer drugs. The invention further discloses a development method of the ERI-SOR composition integrated with multi-mode computational simulation. Experiments prove that ERI and SOR both show a remarkable synergistic effect (combination index (CI) lt, 1) at the concentration of 0.5-16 [mu] M, CI at the optimal ratio (1: 1, 4 [mu] M + 4 [mu] M) reaches 0.617, the cell proliferation inhibition effect is remarkable compared with that of a single drug, and the excellent synergistic effect is shown.

The invention provides a milk protein peptide which takes milk protein as a raw material and has the effects of promoting calcium absorption and improving bone health and application of the milk protein peptide. Specifically, milk protein peptide sequences, including YGGVSL and SQRY, are screened by adopting enzymolysis, sequence identification and molecular docking methods. The milk protein peptide is proved to have high calcium transport promoting capacity in the in-vitro intervention of Caco-2 cells, and the milk protein peptide is proved to have the capacity of promoting osteogenesis and inhibiting bone resorption in the in-vitro intervention of MC3T3-E1 mouse embryo osteoblasts. In animal experiments, by increasing the content of blood calcium and bone calcium, reducing the content of excrement calcium, improving mRNA expression of calcium ion channel protein, calcium binding protein and peptide transporter in intestinal tracts, enhancing the efficiency of calcium entering blood, promoting osteogenesis and inhibiting bone resorption, the milk protein peptide is comprehensively proved to have the capabilities of improving calcium resorption of organisms and improving bone health. The milk protein peptide has both functionality and nutrition, and has a wide application prospect in the aspect of bone health.

The invention belongs to the technical field of biology, and discloses a bioactive peptide which is a micromolecular anti-tumor bioactive peptide derived from sea cucumber, and the amino acid sequence of the bioactive peptide is FNPDTFD. Sephadex G-15 gel chromatography and mass spectrometry technologies are used for separating, purifying and structurally identifying the sea cucumber flower enzymolysis peptide, so that the small molecule peptide with a potential anti-tumor effect is obtained. A cell viability experiment verifies that the small molecule peptide can selectively inhibit the proliferation of EGFR mutant non-small cell lung cancer cells. Besides, molecular docking and protein immunoblotting results show that the peptide can be combined with EGFR mutant protein, and the activation of a downstream Akt / mTOR signal channel is inhibited by targeting the EGFR mutant protein, so that the biological activity of resisting the non-small cell lung cancer is exerted. The bioactive peptide not only has the potential of being developed into a new generation of EGFR targeting antitumor drugs, but also has wide application prospects in the field of functional health food. The preparation process is simple, and is suitable for industrial production and market popularization and application.

The invention discloses a generative adversarial network optimization method for small molecule drug virtual screening, and belongs to the field of computer-aided drug design. The method comprises the following steps: constructing a small molecule drug data set; building a GAN basic model comprising a generator and a discriminator; performing multi-objective optimization training (optimizing chemical effectiveness, combining affinity and structural diversity) on the model through a joint loss function; generating candidate molecules by using the optimized model, and screening through a threshold value; and carrying out molecular docking verification on the screening result and outputting a final result. The quality of generated molecules is improved through multi-objective optimization, the drug research and development cycle is shortened, and the method is suitable for efficiently screening potential drug molecules.

The invention discloses a screening method of application of a mysorethorn cold mixture to treatment of respiratory syncytial virus. According to the method, network pharmacology and a molecular docking technology are combined, and active ingredients, action targets and action mechanisms of the mysorethorn cold mixture for treating respiratory syncytial virus diseases are explored; an experimental basis is provided for treating the respiratory syncytial virus disease by the mysorethorn cold mixture, and the mysorethorn cold mixture is of great significance in promoting clinical application of traditional Chinese medicines in treating the respiratory syncytial virus disease.

The invention discloses a virtual screening method based on a Kv1.3 inhibitor, a drug lead compound and application, and relates to the field of pharmaceutical chemistry. The virtual screening method comprises the following steps: selection and pretreatment of a Kv1.3 protein crystal structure: obtaining a Kv1.3 protein-small molecule compound crystal structure from a Protein Data Bank database, and carrying out pretreatment on the Kv1.3 protein-small molecule compound crystal structure; determining a butt-joint active pocket; selecting a binding site; selecting and downloading a to-be-screened compound library; and virtual screening of the compounds: performing molecular docking by using virtual screening software to obtain the compounds of which the binding free energy (delta G) is negative and the absolute values are ranked from large to small. The compound Z239529546 has the beneficial effects that the compound Z239529546 screened by the method can reduce the expression of related inflammatory factors such as IL-6, IL-1beta, TNF-alpha and the like in cells and Kv1.3 protein in cell experiments, and has a certain effect of treating and / or preventing inflammation.

The invention belongs to the technical field of biological small molecule active peptides, and more specifically relates to a uric acid reducing active peptide, a preparation method and an application thereof. The uric acid reducing activity LQKW has remarkable XOD inhibitory activity, IC50 is 2.70 mg / mL, and the IC50 is superior to that of many known natural source XOD inhibitory peptides; good gastrointestinal digestion stability is shown, and the activity retention rate after in-vitro simulated gastrointestinal digestion is (61.84 + / -0.82)%. According to the invention, a specific binding mechanism of uric acid reduction activity and XOD active sites (Ile648, Phe649 and the like) is clarified through molecular docking, and a basis is provided for rational design based on a structure. According to the invention, the method for efficiently preparing the active peptide fragment from the white spirit vinasse is established, and the high-valued utilization of the wine brewing byproducts is realized. The uric acid reducing activity LQKW provided by the invention can be prepared through solid-phase synthesis, the process is mature, the quality is controllable, and a foundation is laid for industrialization. In addition, as the XOD inhibitor of a natural source, the uric acid reducing activity LQKW has good safety.

The invention belongs to the technical field of medicines, and particularly provides a novel application of a theaflavin compound in preparation of a product for inhibiting dipeptidyl peptidase-4 (DPP-4), and the theaflavin compound is one or more of theaflavin-3-gallate (TF2A), theaflavin-3 '-digallate (TF3) and theaflavin (TF). The research systematically proves that TF2A, TF3 and TF have new application of inhibiting DPP-4 for the first time: in-vitro enzymology and fluorescence experiments show that theaflavin can inhibit DPP-4 and interact with DPP-4, and molecular docking further shows possible binding configuration and key action sites of theaflavin. In vivo, the activity of DPP-4 in serum and different tissues of high-fat diet mice can be reduced, serum glucagon-like peptide-1 (GLP-1) can be up-regulated, and glycometabolism and inflammatory phenotype can be improved. Therefore, the theaflavin compound disclosed by the invention can be applied to preparation of products for inhibiting DPP-4, and has a good development prospect.

The invention belongs to the technical field of biology, and discloses a method for screening plant interaction protein by combining big data with artificial intelligence and verifying protein interaction by using yeast two-hybrid. According to the method, AI is combined with big data, and co-expression protein of family protein is obtained through big data screening and analysis; aI interaction prediction and molecular docking are carried out on the proteins, and interaction information is further analyzed and extracted. And further analyzing the condition of the screened interaction protein by using a yeast two-hybridization or fluorescence co-localization experiment. According to the method, aiming at the characteristics of complex genomes and abundant sequencing data of species such as wheat, public sequencing data is creatively utilized to carry out an interaction protein screening process of subgenomes. The problems of long protein screening period, high cost, large workload, false positive protein screening, no co-expression and the like are solved. The interaction relationship between important gene families can be quickly and conveniently obtained, the interaction structural domain can be accurately and clearly found, and technical support is provided for research on analysis of a wheat key gene functional mechanism.

The invention discloses sturgeon cartilage active peptide capable of promoting growth and improving bone development as well as a preparation method and application of the sturgeon cartilage active peptide, and belongs to the technical field of active peptide. According to the invention, sturgeon cartilage is taken as a raw material, polypeptide with the highest activity of promoting bone growth and development is selected from different enzymolysis combinations through MC3T3-E1 cell tests, and the positive effect of the polypeptide is verified through zebra fish tests; then, two potential sturgeon cartilage active peptide sequences with the function of promoting bone growth and development are screened out through bioinformatics technologies such as mass spectrum identification, molecular docking and the like, and the amino acid sequences of the sturgeon cartilage active peptide fragments are shown as SEQ ID NO.2 and SEQ ID NO.5. The sturgeon cartilage peptide prepared by the method disclosed by the invention has the activity of promoting bone growth and development, can solve the problem of high-value utilization of sturgeons, can also be applied to functional products as a functional factor, and has a good application prospect.

The invention relates to the technical field of molecular docking, in particular to an automatic molecular docking and screening analysis method which comprises the following steps: S1, aligning protein structures; s2, processing the receptor protein file; s3, carrying out batch molecular docking; s4, calculating the distance between the substrate and the catalytic site; s5, performing combined screening on the combination energy and the spatial relationship; and S6, summarizing and visualizing results. According to the method, a large-scale molecular docking task can be efficiently and accurately completed, and powerful technical support is provided for the fields of drug design, enzymology research and the like.

The invention provides an application of polyphyllin VII in preparation of an Akt signaling pathway inhibitor targeting GRB2, the invention reveals that PPVII is specifically combined with GRB2 protein and regulates and controls the function of the GRB2 protein for the first time, the Akt pathway inhibition effect is exerted, and the molecular mechanism of PPVII is specifically shown as follows: molecular docking and dynamic simulation confirms that PPVII and an SH3 structural domain of GRB2 form a stable compound, and the stable compound is used for inhibiting the Akt pathway of the GRB2. And the key amino acid binding sites are Ile65, Gln157, Tyr160 and Phe182. Cell thermal transfer experiments (CETSA) show that PPVII can significantly enhance the thermal stability of GRB2 protein, surface plasmon resonance (SPR) determines the direct binding affinity KD = 58.5 [mu] M, functional research proves that PPVII inhibits an Akt signal channel through a GRB2 dependency mode, the polyphyllin VII is used as a GRB2 targeted inhibitor, and by specifically binding with an SH3 structural domain of GRB2 and inhibiting a downstream Akt signal channel, the polyphyllin VII can be used for inhibiting the Akt signal channel in the GRB2 targeted inhibitor. And a new strategy and a candidate compound are provided for intervention of related diseases.