416 results about "Molecule docking" patented technology

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 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 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.

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 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 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 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 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 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 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.

The present disclosure provides polypeptides having a cholesterol-lowering function in a soybean protein hydrolysate, a preparation method thereof, and uses thereof. The polypeptides are derived from peptide fragments having a molecular docking “binding energy” value of less than −1.2 kcal with cholesterol esterase. The peptide fragments of the polypeptides that are subjected to molecular docking with cholesterol esterase are derived from 23 polypeptides having a Peptide Ranker bioactivity score of greater than 0.9. The polypeptides possess a significant blood-lipid-lowering function.

The invention discloses a yolk-derived hypoglycemic peptide as well as a preparation method and application thereof, and belongs to the technical field of polypeptides. The amino acid sequence of the yolk source blood sugar lowering peptide is YVIQEDR. The novel peptide YVIQEDR capable of reducing blood sugar is identified and obtained from the degreased egg yolk powder hydrolysate by utilizing a molecular docking technology, and compared with the degreased egg yolk powder hydrolysate, the peptide YVIQEDR is proved to have higher blood sugar reducing activity. Besides, the YVIQEDR also has the advantages of no toxicity, high safety, strong activity and the like, can be used as an ideal effective factor for reducing blood sugar, can be widely applied to the fields of food, health care products, medicines and the like, and has a huge application value.

The present invention relates to the field of protein engineering, and specifically relates to a Morchella esculenta peptide and the use thereof. By means of comprehensively applying bioinformatic methods such as virtual enzymolysis, activity prediction, physicochemical property and safety evaluation, and molecular docking, one Morchella esculenta peptide having the potential effects of "inhibiting oxidation + skin whitening" is screened from Morchella esculenta, which peptide has a sequence of WWVCAK. In-vitro chemical experiments verify that WWVCAK is the most effective antioxidant and tyrosinase-inhibitory peptide. Therefore, WWVCAK can exert the effects of inhibting oxidation and skin whitening via multiple targets, multiple functions and multiple pathways. WWVCAK is expected to be developed and used in cosmetics as a functional skin-care ingredient with the twin effects of "inhibiting oxidation + skin whitening".

The present invention relates to the preparation and application of biological peptides, and in particular to a mussel peptide and its application in the preparation of uric acid-lowering products. The amino acid sequence is shown in SEQ ID NO.1‑4. The present invention prepares mussel polypeptides by composite enzyme-directed enzymatic hydrolysis and membrane separation and purification technology, and screens out four novel polypeptides with potential biological activity by combining LC‑MS / MS analysis and activity prediction. Molecular docking and cell experiments have confirmed that these four polypeptides can specifically inhibit GLUT9 protein activity and reduce uric acid levels; animal experiments have further verified their efficacy in lowering uric acid, providing a scientific basis for the high-value development of mussel resources and the development of functional uric acid-lowering products.

The application discloses a virtual screening method of a small-molecule compound targeting TLR4. The application screens potential compounds capable of combining with TLR4 through three-dimensional molecular docking, and preliminarily proves that three compounds, Z1410232649, F27210326 and HY-N0029, have better TLR4 inhibiting effects through experimental verification. Among them, Z1410232649 performs most outstandingly, can significantly inhibit the release of inflammatory factors IL-6, TNF-alpha and IFN-gamma induced by LPS, and can be used as a novel anti-inflammatory drug or immunotherapy drug targeting TLR4.

The invention discloses a medicinal and edible active component-small molecule peptide-nano-selenium synergistic anti-aging composition screened based on a molecular docking technology, and belongs to the technical field of functional foods and biological medicines. The composition comprises an active ingredient with homology of medicine and food, a specific molecular polypeptide Ala-Val-His-Leu-Cys-Gly-Phe-Asp-Glu-Ser-Thr-Lys-Arg-Tyr-Pro and nano-selenium, wherein the active ingredient with homology of medicine and food is screened by a molecular docking technology and is combined with senescence-related targets Nrf2 and / or SIRT1 in a high affinity manner, and the active ingredient, the specific molecular polypeptide and the nano-selenium form an active ingredient-molecular polypeptide-nano-selenium ternary complex with homology of medicine and food. The preparation method comprises the following steps: screening the medicinal and edible active ingredients meeting conditions, preparing the molecular polypeptide, mixing the medicinal and edible active ingredients to form a compound, adding the nano-selenium, stirring and combining, and freeze-drying to obtain a finished product. The composition can be prepared into an oral preparation or an external preparation, has a multi-dimensional synergistic efficient anti-aging effect of an active ingredient targeted activation pathway, direct anti-oxidation of nano-selenium and enhanced delivery of a peptide carrier, and is suitable for preparation of anti-aging drugs or functional foods.

The application provides a kind of multimodal drug virtual screening method, comprising the following steps: selecting pre-trained graph transformer GT model, based on public data set, fine-tuning graph transformer GT model;Using active learning strategy to select molecules, and carrying out Vina-GPU+ docking, using molecular docking score to fine-tune graph transformer GT model;Using the biological activity experimental data of target target to fine-tune the model;Reasoning on pre-screening compound library molecules;According to molecular score, sorting, according to the needs of selecting the first N molecules as candidate compounds.The application greatly reduces the number of molecules that need to be docked when performing virtual screening on a large-scale compound library, shortens the time required for virtual screening, improves the accuracy of virtual screening, and significantly reduces the cost and time of drug development.

The invention provides a gene, a carrier, a protein and application of split-ring loganin synthase in uncaria rhynchophylla, and belongs to the technical field of gene engineering. The invention provides gene sequences and coding amino acid sequences of three UrCYP72A enzyme elements in uncaria rhynchophylla. The host cell constructed by the invention can induce expression of UrCYP72A enzyme, and the three proteins can catalyze oxidative cleavage of loganin C7-C8 to generate iridoid compound biosynthesis key precursor split-ring loganin. According to the present invention, the key residues participating in the combination of the loganin CYP72A1177, the CYP72A1178 and the CYP72A1179 are analyzed through molecular docking and rational mutation, and the catalytic potential of the loganin CYP72A1177, the CYP72A1178 and the CYP72A1179 is improved by widening the substrate inlet and enhancing the substrate binding force; the key precursor split-ring loganin of the rhynchophylline can be prepared by serially connecting UrLAMT and UrCYP72s genes in the body of the nicotiana benthamiana.

The application discloses a kind of PET hydrolytic enzyme of deep learning algorithm design and preparation method thereof, it is related to biotechnology field, preparation method includes selecting polyester hydrolytic enzyme PHL7, learns protein crystal structure with deep learning algorithm InstructPLM, utilizes Esmfold to carry out three-dimensional structure modeling, carries out molecular docking with candidate protein and PET, carries out molecular dynamics simulation, and good protein is screened out with substrate binding;Express, purify;Obtain hydrolytic enzyme HN and / or hydrolytic enzyme JW, amino acid sequence is as shown in SEQ ID NO:1 and / or SEQ ID NO:2;And application of novel PET hydrolytic enzyme in hydrolysis PET.The application can simply, quickly and efficiently screen out PET hydrolytic enzyme from large quantities of generated candidate sequences by screening process, and expands the source of PET hydrolytic enzyme.

The invention discloses an eggshell membrane source antioxidant umami peptide and application thereof, the amino acid sequence of the eggshell membrane source umami peptide is at least one of CDDDF, CWDVYR and WHDCHR, and relates to the technical field of bioactive peptides. The eggshell membrane umami peptides with antioxidant activity are screened by using a method of combining virtual enzymolysis, machine learning, molecular docking and molecular dynamics simulation, and three eggshell membrane umami peptides are screened and can be combined with umami receptor T1R1 / T1R3 subunits, and the composite conformation is stable. Sensory evaluation and electronic tongue analysis prove that the eggshell membrane source antioxidant umami peptide has good umami characteristics, the umami threshold value is 0.04-0.10 mmol / L, the eggshell membrane source antioxidant umami peptide has DPPH free radical scavenging capacity, ABTS + free radical scavenging capacity and Fe < 3 + > reduction activity, a new raw material is provided for development of functional seasonings, and the eggshell membrane source antioxidant umami peptide has important application value.

Provided are a method and system for predicting an activation potency of agonist molecules on G Protein-Coupled Receptors (GPCRs). The method includes: blindly speculating complex structures formed by binding of a ligand to an activated receptor structure and an inactivated receptor structure, respectively, via global molecular docking; extracting an initial path enabling an inactivated complex structure to be activated to an activated complex structure based on an enhanced sampling algorithm; searching for a minimum free energy path closest to the initial path by applying an automatic path optimization algorithm; calculating a free energy distribution curve along the minimum free energy path by employing umbrella sampling and determining an energy barrier height and a free energy difference before and after activation, thereby determining the activation potency of the ligand structure on the GPCRs.