In silico pharmacology最新文献

{"title":"Cytokines inhibitory mechanism of Prunus domestica L. (Plum) peptides as potential immunomodulators against systemic lupus erythematosus: an in-silico screening","authors":"Anshika Gupta, Tanya Jamal, Priyanka Rajbhar, A. S. Gaur, S. Chauhan, Ramakrishnan Parthasarathi","doi":"10.1007/s40203-023-00188-8","DOIUrl":"https://doi.org/10.1007/s40203-023-00188-8","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139838280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of the potential phytocompounds from <i>Endostemon viscosus</i> against GAPDH : a computational approach.","authors":"Kavi Malar Surendran, Saradha Maran, Thandeeswaran Murugesan","doi":"10.1007/s40203-023-00183-z","DOIUrl":"https://doi.org/10.1007/s40203-023-00183-z","url":null,"abstract":"<p><p>Oxidative stress is a phenomenon caused by an imbalance between the production and accumulation of reactive oxygen species (ROS) in cells and tissues and the ability of the biological system to detoxify these reactive products. Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) is one of the most common targets of oxidative stress, and the oxidation of the enzymes causes the inactivation of Glyceraldehyde-3-phosphate dehydrogenase (GAPDH), and the formation of disulfide bonds between molecules, leading to aggregates, and eventually to cell death. Inhibition of GAPDH enzymatic activity was due to the formation of a disulfide bond between Cys-149, Cys-152, and Cys-156, which forms a structural reorganization of GAPDH. In addition, Cys-152 specifically prevents oligomerization and aggregation of GAPDH by blocking the cysteine residue and counteracting its oxidative modifications. The present study aimed to investigate the chemical composition of methanolic solvent and the essential oil extracted from the aerial part of <i>Endostemon viscosus</i> by GC-MS, and to evaluate its antioxidant properties against Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) aggregation through molecular docking. The volatile chemical compounds were analyzed by gas chromatography-mass spectrometry (GC-MS), and the metabolites prepared for molecular docking analysis against the GAPDH protein were done using Schrödinger software. According to the results of molecular docking, DFT analysis, ADME and MD simulation for the compounds, <i>p-Methoxyheptanophenone</i> (methanolic extract) and <i>sclareol</i> (essential oil extract) interacted with Cys-152 residues with a better glide score and obtained fine stability through MD studies. Overall, the study suggests that the GC-MS compounds from the methanolic solvent and oil from <i>Endostemon viscosus</i> exhibited prominent antioxidant properties against GAPDH.</p><p><strong>Graphical abstract: </strong></p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00183-z.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10853126/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139725451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In silico exploration of hypothetical proteins in <i>Neisseria gonorrhoeae</i> for identification of therapeutic targets.","authors":"Gunjan Lakhanpal, Harshita Tiwari, Monu Kumar Shukla, Deepak Kumar","doi":"10.1007/s40203-023-00186-w","DOIUrl":"10.1007/s40203-023-00186-w","url":null,"abstract":"<p><p><i>Neisseria gonorrhoeae</i>, a World Health Organization (WHO) declared superbug and the second-most frequent cause of bacterial sexually transmitted infections worldwide is responsible for gonorrhea. Hypothetical proteins are gene products that are predicted to be encoded by a particular gene based on the DNA sequence, but their specific functions and characteristics have not been experimentally determined or verified. In the context of this research, annotating hypothetical proteins is crucial for identifying their potential as therapeutic targets. Without proper annotation, these proteins would remain vague, hindering efforts to understand their roles in disease. The methodology used aims to bridge this gap by employing algorithm-based tools and software to annotate hypothetical proteins and assess their suitability as therapeutic targets based on factors such as essentiality, virulence, subcellular localization, and druggability. Out of 716 <i>N. gonorrhoeae</i> hypothetical proteins reported in UniProt, assessment of crucial pathogenic factors, including essentiality, virulence, subcellular localization, and druggability, effectively filtered and prioritized the hypothetical proteins for further therapeutic exploration and lead to 5 proteins being chosen as targets. The molecular docking studies conducted identified 10 hits targeting the five targets. Conclusively, this study aided in identification of targets and hit compounds for therapeutic targeting of gonorrhea disease.</p><p><strong>Graphical abstract: </strong></p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00186-w.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10844189/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139704285","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Inhibition of Uridine 5'-diphospho-glucuronosyltransferases A10 and B7 by vitamins: insights from in silico and in vitro studies.","authors":"Sonal Pande, Chirag A Patel, Tejas M Dhameliya, Jayesh Beladiya, Palak Parikh, Radhika Kachhadiya, Sandip Dholakia","doi":"10.1007/s40203-023-00182-0","DOIUrl":"10.1007/s40203-023-00182-0","url":null,"abstract":"<p><p>Uridine 5'-diphospho-glucuronosyltransferases (UGTs) have been considered as a family of enzymes responsible for the glucuronidation process, a crucial phase II detoxification reaction. Among the various UGT isoforms, UGTs A10 and B7 have garnered significant attention due to their broad substrate specificity and involvement in the metabolism of numerous compounds. Recent studies have suggested that certain vitamins may exert inhibitory effects on UGT activity, thereby influencing the metabolism of drugs, environmental toxins, and endogenous substances, ultimately impacting their biological activities. In the present study, the inhibition potential of vitamins (A, B1, B2, B3, B5, B6, B7, B9, D3, E, and C) on UGT1A10 and UGT2B7 was determined using in silico and in vitro approaches. A 3-dimensional model of UGT1A10 and UGT2B7 enzymes was built using Swiss Model, ITASSER, and ROSETTA and verified using Ramachandran plot and SAVES tools. Molecular docking studies revealed that vitamins interact with UGT1A10 and UGT2B7 enzymes by binding within the active site pocket and interacting with residues. Among all vitamins, the highest binding affinity predicted by molecular docking was - 8.61 kcal/mol with vitamin B1. The in vitro studies results demonstrated the inhibition of the glucuronidation activity of UGTs by vitamins A, B1, B2, B6, B9, C, D, and E, with IC₅₀ values of 3.28 ± 1.07 µg/mL, 24.21 ± 1.11 µg/mL, 3.69 ± 1.02 µg/mL, 23.60 ± 1.08 µg/mL, 6.77 ± 1.08 µg/mL, 83.95 ± 1.09 µg/ml, 3.27 ± 1.13 µg/mL and 3.89 ± 1.12 µg/mL, respectively. These studies provided the valuable insights into the mechanisms underlying drug-vitamins interactions and have the potential to guide personalized medicine approaches, optimizing therapeutic outcomes, and ensuring patient safety. Indeed, further research in the area of UGT (UDP-glucuronosyltransferase) inhibition by vitamins is essential to fully understand the clinical relevance and implications of these interactions. UGTs play a crucial role in the metabolism and elimination of various drugs, toxins, and endogenous compounds in the body. Therefore, any factors that can modulate UGT activity, including vitamins, can have implications for drug metabolism, drug-drug interactions, and overall health.</p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00182-0.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10774253/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139418854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In silico analysis of virulence factors of <i>Streptococcus uberis</i> for a chimeric vaccine design.","authors":"Çiğdem Yılmaz Çolak","doi":"10.1007/s40203-023-00181-1","DOIUrl":"10.1007/s40203-023-00181-1","url":null,"abstract":"<p><p><i>Streptococcus uberis</i> is one of the causative agents of bovine mastitis, which has detrimental effects on animal health and the dairy industry. Despite decades of research, the requirement for effective vaccines against the disease remains unmet. The goal of this study was to create a multi-epitope vaccine using five virulence factors of <i>S</i>. <i>uberis</i> through the reverse vaccinology approach, which has been employed due to its high efficiency and applicability. Plasminogen activator A (PauA), glyceraldehyde-3-phosphate dehydrogenase C (GapC), C5a peptidase, <i>S</i>. <i>uberis</i> adhesion molecule (SUAM), and sortase A (SrtA) were selected for the T cytotoxic (CTL) and B cell epitope analyses as they were extensively studied in <i>S</i>. <i>uberis</i> or other pathogens. Eighteen CTL and ten B cell epitopes that were antigenic, non-toxic, and non-allergenic were selected in order to design a chimeric vaccine candidate that in silico analysis revealed to be potentially immunogenic, non-allergenic, and stable. Molecular docking analysis of the vaccine candidate with Toll-like receptor (TLR) 2 and TLR 4 revealed stable interactions between the candidate and the immune receptors. Meanwhile, the stability of the docked complexes was confirmed using normal mode analysis. Additionally, in silico immune simulation of the vaccine candidate demonstrated the stimulation of primary immune responses, indicating that the chimeric protein can hold promise as a viable vaccine candidate for preventing <i>S</i>. <i>uberis</i> mastitis. Moreover, the current study can provide a background for designing epitope-based vaccines based on the explored epitopes.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10771410/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139378952","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Elucidating the role of phytocompounds from <i>Brassica oleracea</i> var. italic (Broccoli) on hyperthyroidism: an in-silico approach.","authors":"Derina J Pearlin Daniel, Shruthi Shanmugasundaram, Karunya Sri Chandra Mohan, Velayutham Siva Bharathi, Jins K Abraham, Parthiban Anbazhagan, Parasuraman Pavadai, Sureshbabu Ram Kumar Pandian, Krishnan Sundar, Selvaraj Kunjiappan","doi":"10.1007/s40203-023-00180-2","DOIUrl":"10.1007/s40203-023-00180-2","url":null,"abstract":"<p><p>Thyroid hormone (TH) plays a crucial role in regulating the metabolism in every cell and all organs in of the human body. TH also control the rate of calorie burning, body weight, and function of the heartbeat. Therefore, the aim of the present study is to investigate the role of phytocompounds from <i>Brassica oleracea</i> var. italic (Broccoli) against irregularities of TH biosynthesis (hyperthyroidism) through in silico molecular modelling. Initially, the genetic network was built with graph theoretical network analysis to find the right target to control excessive TH production. Based on the network analysis, the three-dimensional crystal structure of the mammalian enzyme lactoperoxidase (PDB id: 5ff1) was retrieved from the protein data bank (PDB), and the active site was predicted using BIOVIA Discovery studio. Sixty-three phytocompounds were selected from the IMPPAT database and other literature. Selected sixty-six phytocompounds were docked against lactoperoxidase enzyme and compared with the standard drug methimazole. Based on the docking scores and binding energies, the top three compounds, namely brassicoside (- 10.00 kcal × mol^-1), 24-methylene-25-methylcholesterol (- 9.50 kcal × mol^-1), 5-dehydroavenasterol (- 9.40 kcal × mol^-1) along with standard drug methimazole (- 4.10 kcal × mol^-1) were selected for further ADMET and molecular dynamics simulation analysis. The top-scored compounds were for their properties such as ADMET, physicochemical and drug-likeness. The molecular dynamics simulation analyses proved the stability of lactoperoxidase-ligand complexes. The intermolecular interaction assessed by the dynamic conditions paved the way to discover the bioactive compounds brassicoside, 24-methylene-25-methylcholesterol, and 5-dehydroavenasterol prevent the excessive production of thyroid hormones.</p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00180-2.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10766920/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139378951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists.","authors":"Miah Roney, Abdul Rashid Issahaku, Mohd Fadhlizil Fasihi Mohd Aluwi","doi":"10.1007/s40203-023-00176-y","DOIUrl":"10.1007/s40203-023-00176-y","url":null,"abstract":"<p><p>The finest sources of therapeutic agents are natural products, and usnic acid is a secondary metabolite derived from lichen that has a wide range of biological actions, including anti-viral, anti-cancer, anti-bacterial, and anti-diabetic (hyperglycemia). Based on the hyperglycemia activity of UA, this work seeks to identify new anti-hyperglycemia medicines by virtual screening of pyrazole derivatives of UA. Seven hit compounds (Compounds 1, 5, 6, 7, 17, 18 and 33), which finally go through docking-based screening to produce the lead molecule, were identified by the physicochemical attributes, drug-likeliness, and ADMET prediction. The docking score for the chosen compounds containing PPARγ agonists ranged from -7.6 to -9.2 kcal/mol, whereas the docking goal for compounds 5, 6, and 7 was -9.2 kcal/mol. Based on the binding energy and bound amino acid residues as well as compared to the reference compound, compound-6 considered as lead compound. Furthermore, the MD simulation of 3CS8-Compound-6 and 3CS8-Rosiglitazone complexes were performed to verify the stability of these complexes and the binding posture acquired in docking experiments. The compound-6 had strong pharmacological characteristics, bound to the PPARγ agonist active site, and was expected to reduce the activity of the receptor, according to the virtual screening results. It must be justified to conduct both <i>in-vitro</i> and <i>in-vivo</i> experiments to examine the efficacy of this compound.</p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00176-y.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10660966/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138296862","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Discovery of new oxadiazolo pyridine derivatives as potent ghrelin O-acyltransferase inhibitors using molecular modeling techniques.","authors":"Kaushik Sarkar, Bipasha Das, Rajesh Kumar Das","doi":"10.1007/s40203-023-00167-z","DOIUrl":"10.1007/s40203-023-00167-z","url":null,"abstract":"<p><p>Diabesity is a major global health concern, and ghrelin O-acyltransferase (GOAT) acts as an important target for the development of new inhibitors of this disease. The present work highlights a detailed QSAR study using QSARINS software, which provides an excellent model equation using descriptors. Here, the best model equation developed has two variables, namely MLFER_E and XlogP, with statistical parameters R² = 0.8433, LOF = 0.0793, CCC_tr = 0.915, Q²_LOO = 0.8303, Q²_LMO = 0.8275, CCC_cv = 0.9081, R²_ext = 0.7712, and CCC_ext = 0.8668. A higher correlation of the key structural fragments with activity is validated by the developed QSAR model. Furthermore, molecular docking helped us identify the binding interactions. Thirty four new molecules with better predicted biological activity (pIC50) were designed. The binding energy of four compounds have shown higher binding activity into the membrane protein (PDB Id: 6BUG). Molecular dynamics simulation has established the stability of the protein-ligand complex over 100 ns. DFT and ADME-toxicity analyses also confirmed their drug-like properties. Based on our findings, we report that these new oxadiazolo pyridine derivatives lead to the development of potent candidates for further development.</p><p><strong>Graphical abstract: </strong>METTL3-mediated HOTAIRM1 promotes vasculogenic mimicry in glioma via regulating IGFBP2 expression. METTL3 expression is high in glioma cells and tissues that stabilize and enhance HOTAIRM1 expression. This HOTAIRM1 then interacts with IGFBP2 which in turn promotes glioma cell malignancy and vasculogenic mimicry (VM) formation, thus providing a new direction for glioma therapy.</p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00167-z.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10632319/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89721361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Toxicity prediction and analysis of flavonoid apigenin as a histone deacetylase inhibitor: an in-silico approach.","authors":"N Divya Rajaselvi, M D Jida, Devu B Nair, S Sujith, Nisaath Beegum, A R Nisha","doi":"10.1007/s40203-023-00170-4","DOIUrl":"10.1007/s40203-023-00170-4","url":null,"abstract":"<p><p>Occurrence of cancer is driving up on a global scale that exerts greater implications on the physical, psychological and economic stability of the human population. In the present context, numerous research studies are being conducted to explore and discover the drug molecule as an anticancer agent. Diverse scales of flavonoids entail the human diet, and they displayed prospective curative effects against an array of ailments. Among different categories of flavonoids, apigenin a trihydroxy flavone has been proven to have various pharmacological effects. Molecular docking is a key tool in structural molecular biology and computer assisted drug design. In this study, HDAC inhibitory action of apigenin and its probable toxicity was assessed by docking study using Auto dock platform. Molecular dynamics simulation was done by using iMODS server for elucidating the stability of the receptor-ligand complex. Toxicity predictions were evaluated by using tools such as CarcinoPred for carcinogenicity study, pkCSM for ADMET analysis, ProTox-II for rodent oral toxicity, lazar for estimating mutagenicity, BOILED Egg plot analysis for examining the gastrointestinal absorption and blood brain permeability, PASS prediction to identify the various biological functions and DruLiTo program to compute the drug likeness property.</p><p><strong>Graphical abstract: </strong></p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10630278/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71524054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Repurposing of clinically proven bioactive compounds for targeted treatment of Alzheimer's disease using molecular docking approach.","authors":"Thasma Loganath Babu Vasanth Kanth,&nbsp;Archi Raha,&nbsp;R M Vijay Murali,&nbsp;Natesan Yuvatha,&nbsp;Kasinathan Kumaran,&nbsp;Rangasamy Kirubakaran,&nbsp;K N ArulJothi","doi":"10.1007/s40203-023-00173-1","DOIUrl":"10.1007/s40203-023-00173-1","url":null,"abstract":"<p><p>Neurodegenerative diseases like Alzheimer's have become a growing concern as it is difficult to cure. Tau protein is found to be playing a major role in Alzheimer's disease, and the majority of drugs that are currently on the market are not only prohibitively expensive but also come packaged with side effects that the body cannot tolerate. Repurposing existing compounds is a successful and optimistic strategy that offers reduced risk and increased possibility. We aim to retrieve the existing drugs and analyze them using <i>in-silico</i> techniques. We have retrieved the compounds from the Selleckchem natural product library, and the ability of the drug to cross Blood Brain Barrier (BBB) and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties were examined using SwissADME. The structure of Tau protein (2MZ7) was then retrieved from PDB, and molecular docking of the compounds was performed using the PyRx-Virtual Screening Tool. Initially, 92 compounds passed the ADMET screening criteria, out of which the compound Ligustroflavone was found to have the most favourable binding affinity without violating Lipinski's rule of 5 of the compounds in the library.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10618149/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71430511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}