346 results about "Molecule docking" patented technology

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 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 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 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 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 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 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 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 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.

Embodiments of the present disclosure relate to a method for molecular docking and an electronic device. The method comprises: determining a first binding site on a first molecular surface of a first molecule and a second binding site on a second molecular surface of a second molecule based on a first time-dependent multi-scale feature of the first molecule and a second time-dependent multi-scale feature of the second molecule; obtaining a first chemical feature of the first binding site and a second chemical feature of the second binding site; determining a functional mapping matrix between the first chemical feature and the second chemical feature through functional mapping; determining a correspondence between the first binding site and the second binding site based on the functional mapping matrix; and docking the first molecule and the second molecule through the first binding site and the second binding site based on the correspondence. In this way, the molecular docking scheme does not need to be implemented through a large number of samplings, and therefore the three-dimensional structure generated after docking can be determined more quickly and more efficiently.

The invention discloses a marine bacterium dextranase mutant and application thereof, and relates to the technical field of biology. The gene sequence of the mutant is as shown in SEQ ID NO. 1. The content of isomaltohexaose in a product of the mutant is high. According to the invention, sodium ion binding sites F269 and D273 are obtained through molecular docking of AIphiFlod3, and corresponding alanine site-directed mutants F269A and D273A are respectively constructed. The alanine without charges is selected as a substitution residue, so that steric hindrance is reduced, and the path of substrate entry and product release is optimized. F269 sensitive to sodium ions is preferably selected for saturation mutation, the optimal mutant F269G is obtained, and the number of hydrogen bonds between the optimal mutant F269G and the sodium ions is increased from 2 to 3. The side chain of glycine is a hydrogen atom and is an amino acid with the smallest side chain, so that the path of substrate entry and product release is optimized, and meanwhile, the thermal stability of the mutant is improved. The main product of the mutant F269G for hydrolyzing dextran T70 is isomaltohexaose with high polymerization degree.

The application discloses a salty taste enhancing peptide screened from peanut protein and a screening method thereof, and belongs to the technical field of food condiments. According to the molecular docking result, four peptide segments, SPDIY, DPSPR, QPGDY and SPPGER, with potential salty taste enhancing effect are screened, and the molecular weights of the four peptide segments are all less than 1000 Da. It is shown by sensory evaluation and electronic tongue analysis that the four peptide segments all have good salty taste enhancing effect, can be applied to the field of food condiments and solve the purpose of'reducing salt without reducing salty taste'. The peptide segment with the amino acid sequence of QPGDY is a bifunctional active peptide, has in-vitro antioxidant activity while reducing salt. The application provides a theoretical basis for discovering new salty taste enhancing peptide resources in peanuts and developing nutritious and healthy salty taste enhancing peptides.

The application discloses a sea cucumber active polypeptide as well as a preparation method and application thereof, and belongs to the field of marine biological technology. The sea cucumber active polypeptide provided by the application has an amino acid sequence from an N terminal to a C terminal as follows: Ile-Gly-Tyr-Thr-Pro-Arg-Pro-Ile-Leu-Phe; or Ile-Gly-Gly-Arg-Asp-Phe-Leu-Leu; or Asp-Phe-Leu-Leu-Gln-Pro-Ile-Met-Met. The anti-inflammatory polypeptide is prepared by enzymolysis from the sea cucumber, is purified by adopting ultrafiltration grading, is identified by LC-MS / MS, and is screened by using an anti-inflammatory peptide prediction website and molecular docking technology to select an anti-inflammatory active fragment. The polypeptide with a higher score is synthesized to verify the anti-inflammatory activity in an in-vitro cell experiment. The active peptide is green and safe, and has a good development and application prospect.

The application discloses a South China Sea Decapterus maruadsi polypeptide with uric acid reducing and antioxidant activities and an application thereof, and relates to the technical field of biology. The polypeptide with high uric acid reducing activity and antioxidant activity is screened through activity prediction and molecular docking, and the amino acid sequence is FYDWWK. The polypeptide can be stably combined with the active center of xanthine oxidase, forms multiple hydrogen bonds and hydrophobic interaction, significantly inhibits the generation of uric acid, and has an in-vitro xanthine oxidase inhibition IC 50 of 3.068±0.2547 mmol / L. Meanwhile, the polypeptide has excellent DPPH free radical scavenging capacity, and an IC 50 of 5.033±0.5476 mmol / L. The polypeptide has good stability, still has high efficient inhibitory activity after simulated gastrointestinal digestion, and has oral development potential. The polypeptide is a natural marine small molecule active peptide, is safe and easy to absorb, and can be applied to the preparation of products related to uric acid reducing and / or antioxidant.

The invention provides a method for high-throughput screening of an alpha-glucosidase inhibitor from boxthorn leaves based on a multi-shell MOF immobilized enzyme, and aims to overcome the bottlenecks of low throughput, tedious operation, high cost and the like of a traditional screening method. The core process of the method comprises the following steps: preparing a boxthorn leaf sample solution and pre-evaluating the in-vitro alpha-glucosidase inhibitory activity; a multi-shell MOF immobilized enzyme technology is coupled with a UPLC-QTOF-MS / MS technology, so that targeted screening, efficient separation and accurate identification of active components are realized; verifying the alpha-glucosidase inhibitory activity of the target compound; and predicting the binding site of the small molecule compound and the enzyme through a molecular docking technology. The method has the core advantages of high specificity, high sensitivity, high flux, repeated utilization of enzyme receptors and the like by depending on the inherent characteristics of an immobilized enzyme technology, can synchronously screen and identify various inhibitors, effectively integrates the resource advantages of a boxthorn leaf natural product and the high efficiency of a modern high-flux screening technology, and has a wide application prospect. And a key technical support is provided for diversified development of diabetes treatment medicines.

The application discloses a Vibrio parahaemolyticus quorum sensing inhibiting peptide and application thereof, and belongs to the field of bioactive peptides. The inhibiting peptide comprises the following amino acid sequence: Ser-Phe; the application further discloses application of the quorum sensing inhibiting peptide in inhibiting Vibrio parahaemolyticus or preparing antibacterial drugs for inhibiting Vibrio parahaemolyticus. The application adopts a molecular docking technology to screen an active peptide having an inhibiting effect on a Vibrio parahaemolyticus LuxS / AI-2 quorum sensing system, ADMET property prediction is carried out on a peptide segment with better binding force, and finally, a bioactive peptide SF stably combined with LuxP, LuxQ and LuxS is obtained; the dipeptide has good in-vitro inhibiting activity on the Vibrio parahaemolyticus LuxS / AI-2 quorum sensing, and has no cytotoxicity. The dipeptide obtained by the application can be used for guiding development of a new type of antibacterial preparation applied to food, medicine and agriculture and other fields, and has great significance for human health and agricultural development.

The invention discloses a substance basis and a detection method for the drug effect of liver-bean jelly, and belongs to the technical field of medicines. In-vitro chemical components of liver-bean jelly are combined to track blood entering components of liver-bean jelly and carry out attribution analysis; obtaining an action target spot of the liver-bean linging for intervening the WD hepatic fibrosis; screening metabolic markers for significant callback of liver-bean linging, and performing enrichment analysis to obtain a significant metabolic pathway; constructing a'small molecule metabolite-reaction-enzyme-target 'composite metabolic network by the action target and the significant callback metabolic marker, and screening a core action target, a core metabolic marker and a core metabolic pathway; a molecular docking technology is used for screening a liver-bean drug effect material basis, and a multi-dimensional network of the liver-bean drug effect material basis, a core action target, a core metabolic marker, a core metabolic pathway and WD liver fibrosis is visualized. The invention discloses a pharmacodynamic material basis and a metabolic regulation mechanism for treating WD hepatic fibrosis by using liver bean paste.

This invention provides the application of triptolide in the preparation of drugs for treating microglial inflammation-related neuroimmunological disorders. Experiments show that triptolide significantly inhibits the expression, migration, phagocytosis, and morphological activation of microglial inflammatory factors, and exerts an anti-microglial inflammatory effect in animal models. Through DARTS technology combined with siRNA screening, ACOX1 was identified as its key target, and the direct binding between the two was verified by CETSA, SPR, and molecular docking.

The invention discloses oyster pallium hexapeptide with an effect of promoting osteogenesis as well as a preparation method and application of the oyster pallium hexapeptide. The amino acid sequence of the oyster pallium hexapeptide is Phe-Phe-Glu-Pro-Lys-Phe. Fresh oyster mantle is used as a raw material, pepsin and trypsin are used for hydrolysis and centrifugation to obtain supernate, then ultrafiltration is carried out to obtain filtrate with the molecular weight being 1000 Da or below, finally freeze drying is carried out, the sequence of oyster hydrolytic peptide is obtained through mass spectrum identification, and by means of a molecular docking technology and a database prediction simulation method, the oyster hydrolytic peptide is obtained. Oyster peptide with high osteogenesis promoting capacity is screened from a plurality of peptide sequences. The oyster hexapeptide obtained by the invention has the effects of improving osteoblast proliferation and differentiation capacity and improving dexamethasone-induced zebra fish bone loss, and can be used as a beneficial dietary supplement in related products for delaying bone loss.

The invention belongs to the field of biological medicine, and particularly relates to application of an active component based on a radish seed extract as an angiotensin converting enzyme inhibitor. The active ingredient is sinapine (sinapine) or nasturtoside (Gluconatutin), and the active ingredient is one or more than one of the active ingredients. According to the invention, affinity ultrafiltration is combined with a UPLC-Orbitrap-MS method, potential inhibitors are rapidly screened and identified on line from radish seeds, the affinity of active compounds and ACE is researched by combining molecular docking through ACE activity inhibition experiments, and finally two potential ACE inhibitors, namely sinapine and nasturtoside, are determined by combining an affinity ultrafiltration RBA value, IC50 and a binding force of molecular docking. And further research is carried out after screening, so that the research range is greatly reduced, the time of new drug discovery and research and development processes is saved, and the screening cost and risk are reduced.

The invention discloses an MEK / HDAC double-target inhibitor as well as a synthesis method and application thereof, and belongs to the technical field of medicines. Through molecular docking and in-vitro thermodynamic migration experiments, the applicant finds that the inhibitor not only can stabilize MEK and HDAC proteins, but also can be specifically combined with the MEK and HDAC proteins in an intracellular environment; protein immunoblotting experiments find that the inhibitor can inhibit reactivation of ERK, overcomes the limitation of a single-target inhibitor in curative effect and activity, and significantly improves the drug resistance problem of trametinib in ovarian cancer treatment and various EGFR-TKI treatment in non-small cell lung cancer treatment; furthermore, an in-vitro anti-tumor activity experiment shows that the IC50 value of the MEK / HDAC inhibitor on tumor cells from human ovarian cancer and various lung cancers is 0.07-10 mu M, and the MEK / HDAC inhibitor has a wide and remarkable proliferation inhibition effect.

The invention discloses a method for preparing a VA-ECMO lung injury treatment medicine by using ginkgolide A to regulate YARS1, and relates to the technical field of biological medicine, the method comprises the following steps: by using ginkgolide A as a YARS1 protein regulator, preparing the medicine for treating the VA-ECMO lung injury through virtual screening, binding affinity confirmation and cell efficacy confirmation; wherein the virtual screening is based on a protein structure model of YARS1, and bilobalide A with high affinity binding energy with YARS1 is screened out through molecular docking. It is proved that ginkgolide A can effectively improve the lung ventilation function by regulating YARS1, repair the alveolar epithelial barrier structure and inhibit the inflammatory oxidative stress reaction, and the lung injury treatment effect and clinical transformation safety under the support of VA-ECMO are improved.

The invention discloses a collagen peptide composition with a function of increasing muscle strength and application of the collagen peptide composition. The collagen peptide composition comprises fish collagen peptide and beef tendon collagen peptide. A mouse senescence sarcopenia model is constructed, then a collagen peptide composition is used for intragastric intervention, and the improvement effect is evaluated through behavioral testing, body component analysis and HE staining. The potential target and regulatory pathway of the collagen peptide composition are explored by combining network pharmacology and molecular docking. Results show that the four-limb grip strength, treadmill exhaustion time and movement distance of a model mouse can be remarkably improved, quadriceps femoris muscle and gastrocnemius muscle indexes are recovered, and muscle fiber atrophy and collagen deposition are relieved. And it is found that TNF, IL1B, AKT1, mTOR and MAPK1 may be core targets of the TNF, IL1B, AKT1, mTOR and MAPK1. The polypeptide plays a role by regulating and controlling biological processes such as MAPK cascade, protein processing and inflammatory reaction, cell apoptosis, a cAMP pathway and a calcium signal pathway.

The invention provides an application of 2-indolecarboxylic acid in preparation of a tumor targeted therapy drug. Through computer-aided drug design and molecular docking optimization, 2-indolecarboxylic acid shows high binding energy to an HER2 kinase structural domain. In HER2 positive NCI-N87 gastric cancer cells, the 2-indolecarboxylic acid significantly inhibits cell proliferation and induces G0 / G1 phase arrest and apoptosis. The mechanism research shows that the 2-indoleformic acid can play a role by regulating and controlling the HER2 / Akt / beta-catenin pathway (Western blot verification). In an NCI-N87 cell tumor-bearing nude mouse model, 2-indolecarboxylic acid (15 mg / kg) significantly inhibits tumor growth, and does not cause obvious weight loss or organ toxicity. Immunohistochemical analysis shows that the positive rate of a tumor tissue proliferation marker Ki-67 in a treatment group is remarkably reduced, and apoptosis detection shows that the proportion of TUNEL positive cells is remarkably increased, which indicates that 2-indolecarboxylic acid inhibits tumor cell proliferation and promotes apoptosis at the same time. The invention provides a lead compound with clinical transformation potential for HER2 targeted therapy.

The invention discloses a macromolecular protein cutting method and system based on multi-source protein feature scoring, and a storage medium, and belongs to the field of computational biology and intelligent drug research and development. In order to solve the technical problem that macromolecular protein is difficult to directly input into an existing calculation model, an amino acid position cutting comprehensive score is obtained by obtaining multi-source feature data such as a protein disorder region and structural domain annotation, candidate cutting sites are screened and a final cutting scheme is determined in combination with double constraints of a structural domain hard boundary and fragment length, and the method is suitable for large-scale industrial production. And generating a protein fragment adaptive to downstream calculation. According to the method, the integrity of the protein structural domain is guaranteed, the cut fragment can be directly used as model input such as AlphaFold, the accuracy and stability of structural prediction and molecular docking are improved, the method is suitable for scenes such as virtual screening and computer-aided drug design, and the problem that an existing cutting method is lack of systematic consideration is solved.