In silico pharmacologyPub Date : 2024-03-28eCollection Date: 2024-01-01DOI: 10.1007/s40203-024-00195-3
A S Sriranjini, Ashish Thapliyal, Kumud Pant
{"title":"Exploring the viability of Zeatin as a prospective therapeutic candidate for investigating the complex interplay between severe acute respiratory syndrome coronavirus (SARS-CoV) and Alzheimer's disease.","authors":"A S Sriranjini, Ashish Thapliyal, Kumud Pant","doi":"10.1007/s40203-024-00195-3","DOIUrl":"10.1007/s40203-024-00195-3","url":null,"abstract":"<p><p>The present research aims to explore the intricate link between SARS-CoV infection and susceptibility to Alzheimer's disease, focusing on the role of APOE4, a genetic factor associated with both conditions. Our research aims to uncover shared molecular pathways, considering APOE4's impact on lipid metabolism, immune responses, and neuroinflammation relevant to COVID-19 and AD. The Chyawanprash phytocompounds were subjected to in-silico ADMET profiling and Zeatin a neuroprotective cytokinin emerged as a promising regulator of the ACE2-SPIKE complex as it exhibits favourable pharmacological attributes, presenting as a non-substrate for Permeability glycoprotein, low Protein Binding Percentage, and distinctive toxicity endpoints. Therapeutic candidate. Zeatin's robust binding disrupts the intricate APOE4-ACE2-SPIKE interplay (AAS), offering a potential therapeutic avenue that is further corroborated by Molecular dynamic simulation as the system remained stable without any major fluctuation throughout the 100ns simulation. The AAS binding free energy, determined as -124.849 +/- 15.513 KJ/mol using MMPBSA assay, reveals significant contributions to complex stability from amino acids including, GLN41: 1.211 kcal/mol, GLU340: 1.188 kcal/mol, ALA344: 1.198 kcal/mol, while ARG38: 2.011 kcal/mol establishes pivotal strong bonds integral to the interaction between AAS and Zeatin. Rigorous cytotoxicity assessments reveal Zeatin's safety profile, highlighting its inhibitory effect on LN18 cell viability that sharply decreases to 32.47% at 200 µg/ml, underscoring its modulatory impact on cellular metabolism. These findings enhance our understanding of the convergent mechanisms linking SARS-CoV and AD, providing valuable insights for potential therapeutic interventions. Further research is warranted to elucidate the specific pathways and molecular mechanisms through which zeatin exerts its protective effects.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"21"},"PeriodicalIF":0.0,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10973747/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140338311","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":"Computational screening of damaging nsSNPs in human SOD1 genes associated with amyotrophic lateral sclerosis identifies destabilising effects of G38R and G42D mutations through in silico evaluation.","authors":"Samiksha Bhor, Sadia Haque Tonny, Susha Dinesh, Sameer Sharma","doi":"10.1007/s40203-024-00191-7","DOIUrl":"10.1007/s40203-024-00191-7","url":null,"abstract":"<p><p>Amyotrophic lateral sclerosis (ALS), a complicated neurodegenerative disorder affected by hereditary and environmental variables, is a condition. In this study, the genetic makeup of ALS is investigated, with a focus on the SOD1 gene's single-nucleotide polymorphisms (SNPs) and their ability to affect disease risk. Eleven high-risk missense variations that may impair the functionality of the SOD1 protein were discovered after a thorough examination of SNPs in the SOD1 gene. These mutations were chosen using a variety of prediction approaches, highlighting their importance in the aetiology of ALS. Notably, it was discovered that the stability of the SOD1 wild-type protein structure was compromised by the G38R and G42D SOD1 variants. Additionally, Edaravone, a possible ALS medication, showed a greater affinity for binding mutant SOD1 structures, pointing to potential personalised treatment possibilities. The high-risk SNPs discovered in this investigation seem to have functional effects, especially on the stability of proteins and their interactions with other molecules. This study clarifies the complex genetics of ALS and offers insights into how these genetic variations may affect the effectiveness of therapeutic interventions, particularly in the context of edaravone. In this study advances our knowledge of the genetic mechanisms causing ALS vulnerability and prospective therapeutic strategies. Future studies are necessary to confirm these results and close the gap between individualised clinical applications and improved ALS care.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"20"},"PeriodicalIF":0.0,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10973320/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140338310","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 screening of phytomolecules against multiple targets for wound management.","authors":"Asha Thomas, Sheetal Shinde, Ravindra Wavhale, Pranali Jadhav, Sham Tambe, Kiran Lokhande, Sohan Chitlange","doi":"10.1007/s40203-024-00194-4","DOIUrl":"10.1007/s40203-024-00194-4","url":null,"abstract":"<p><p>Chronic wound healing, especially in burns, is a major medical challenge with limited treatments. This study employs computational tools to identify phytomolecules that target multiple pathways involved in wound healing. By utilizing shape analysis, molecular docking, and binding energy calculations, potential compounds are pinpointed,to address the growing problem of chronic wounds. Initially, a set of phytomolecules from the ZINC database of natural molecules was screened to find compounds with shapes similar to well-known wound healing phytomolecules like curcumin, chromogenic acid, gallic acid, and quercetin. The most promising phytomolecules identified through shape similarity were further studied through molecular docking studies on several key targets involved in wound healing, including TNF-α, FGF, and TGF-β. Among the tested phytomolecules, a ligand known as Fluorophenyl(5-(5-chloro-1-(2-fluorophenyl)-2-oxopentyl)-4,5,6,7-tetrahydrothieno[3,2c]pyridine-2-yl acetate) exhibited a strong affinity with favourable binding interactions for TNF-α ( - 7.1 kcal/mole), FGF (-6.9 kcal/mole), and TGF-β (-5.1 kcal/mole). Another compound, 2,4 methoxybenzylidene-(-3)-oxo-2,3-dihydro-1-benzofuran-6-yl-4-methoxybenzoate, demonstrated a strong affinity with low binding energy for TNF-α ( - 6.8 kcal/mole) and FGF ( - 7.0 kcal/mole) targets. Isosakuranetin and Ermanin displayed moderate affinity for both TNF-α and FGF, with the highest affinity observed for the TGF-β target. These findings suggest that these identified phytomolecules hold promise as potential lead compounds for further structural modifications, with the goal of designing new molecules that can target multiple pathways involved in the wound healing process.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"19"},"PeriodicalIF":0.0,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10965871/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140320248","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}
In silico pharmacologyPub Date : 2024-03-22eCollection Date: 2024-01-01DOI: 10.1007/s40203-024-00196-2
Alekhya Sarkar, Sudhan Debnath, Bipul Das Chowdhury, Rajat Ghosh, Bimal Debnath
{"title":"Identification of phytoconstituents from <i>Dicliptera paniculata</i> and study of antibacterial activity guided by molecular docking.","authors":"Alekhya Sarkar, Sudhan Debnath, Bipul Das Chowdhury, Rajat Ghosh, Bimal Debnath","doi":"10.1007/s40203-024-00196-2","DOIUrl":"10.1007/s40203-024-00196-2","url":null,"abstract":"<p><p>According to WHO, antibiotic resistance is one of the biggest healthcare challenges to the global community. Therefore, it is absolutely essential to discover new antibiotics to address the challenge. <i>Dicliptera paniculata</i> (ForssK.) I. Darbysh, a rare medicinal herb of Acanthaceae, is known for its noteworthy uses as a flavoring, spicing, and antibacterial agent. The primary goal of the study is to identify novel antibacterials from <i>D. paniculata</i>. The petroleum ether fraction of the methanol extract of <i>D. paniculata</i> was subjected to GC-MS and identified 14 compounds. Several bacterial target proteins were used for molecular docking. The antibacterial activity of petroleum-ether fraction was evaluated on bacteria whose target protein interacts most strongly with identified molecules. The molecules DP_02, DP_06, and DP_14 exhibited the highest docking scores with <i>Staphylococcus aureus</i> dihydrofolate reductase, which were - 6.283, - 7.705, and - 6.364 kcal/mol, respectively. The MM-GBSA binding energy of compounds DP_02, DP_06, and DP_14 were - 46.736, - 42.366, and - 35.734 kcal/mol, respectively. The MM-GBSA binding energy and decent docking score of the compounds DP_02 and DP_06 were both encouraging, and both of the compounds are drug-like. The finding was validated through studies on antibacterial effectiveness against <i>S. aureus</i> and showed encouraging results. These two molecules might serve as the building blocks for the future development of potent antibiotics.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"18"},"PeriodicalIF":0.0,"publicationDate":"2024-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10959854/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140208718","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}
In silico pharmacologyPub Date : 2024-03-21eCollection Date: 2024-01-01DOI: 10.1007/s40203-023-00185-x
Gokul Sudhakaran, D Kesavan, Madesh Selvam, Abirami Arasu, Ajay Guru, Jesu Arockiaraj
{"title":"Gonorrhea caused due to antimicrobial-resistant bacteria <i>Neisseria gonorrhoeae</i> treated using probiotic peptide.","authors":"Gokul Sudhakaran, D Kesavan, Madesh Selvam, Abirami Arasu, Ajay Guru, Jesu Arockiaraj","doi":"10.1007/s40203-023-00185-x","DOIUrl":"10.1007/s40203-023-00185-x","url":null,"abstract":"<p><p><i>Neisseria gonorrhea</i> is a sexually transmitted disease from gonorrhea that lacks treatment; despite the urgency, the absence of adequate drugs, lack of human correlates of protection, and inadequate animal models of infection have delayed progress toward the prevention of gonococcal infection. <i>Lactobacillus crispatus</i> is a lactic acid bacterium typically found in the human vaginal microbiota. Peptides from <i>L. crispatus</i> have shown a potential therapeutic option for targetting <i>N. gonorrhea</i>. Bioinformatics analysis is important for speeding up drug target acquisition, screening refinement, and evaluating adverse effects and drug resistance prediction. Therefore, this study identified an antimicrobial peptide from the bacteriocin immunity protein (BIP) of <i>L. crispatus</i> using the bioinformatics tool and Collection of Antimicrobial Peptide (CAMPR3). Based on the AMP score and highest ADMET properties, the peptide SM20 was chosen for docking analysis. SM20 was docked against multiple proteins from the genome of the AMR bacterium <i>N. gonorrhea</i> using an online tool; protein-peptide interactions were established and visualized using the PyMol visualizing tool. Molecular docking was carried out using the CABSdock tool, and multiple conformations were obtained against the membrane proteins of <i>N. gonorrhoea</i>. The peptide SM20 exhibited higher docking scores and ADMET properties. Therefore, SM20 could be further encapsulated with cellulose; it can be applied topically to the genital tract to target <i>N. gonorrhea</i> infection. The controlled release of the antimicrobial peptide from the gel can provide sustained delivery of the treatment, increasing its efficacy and reducing the risk of resistance development.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"17"},"PeriodicalIF":0.0,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10957827/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140208717","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":"GC-MS analysis, pharmacokinetic properties, molecular docking and dynamics simulation of bioactives from <i>Curcumis maderaspatanus</i> to target oral cancer.","authors":"Ronisha Shankar Rao, Deepak Saravanan, Monisha Mohan","doi":"10.1007/s40203-023-00177-x","DOIUrl":"10.1007/s40203-023-00177-x","url":null,"abstract":"<p><p>Oral cancer (OC) which is the most predominant malignant epithelial neoplasm in the oral cavity, is the 8th commonest type of cancer globally. Natural products are excellent sources of functionally active compounds and essential nutrients that play an important role in cancer therapeutics. Using the structure-based virtual screening, drug-likeness, toxicity, and molecular dynamics simulation, the current study focused on the evaluation of anticancer activity of bioactive compounds from <i>Curcumis maderaspatanus</i>. AURKA, CDK1, and VEGFR-2 proteins which play a crucial role in the development and progression of oral cancer was selected as targets and 216 phytochemicals along with a known reference inhibitor were docked against these target proteins. Based on the docking score, it was found that phytochemicals namely 3-Benzoyl-2,4(1H,3H)-Pyrimidinedione (- 8.0 kcal/mol), 1-Cyclohexylethanol, trifluoroacetate (- 6.3 kcal/mol), and Alpha-Curcumene (- 8.9 kcal/mol) interacts with AURKA, CDK1, and VEGFR-2 with highest binding affinity. The molecular dynamics simulation demonstrated that the best docked complexes exhibited excellent structural stability in terms of RMSD, RSMF, SASA and Rg for a period of 100 ns. Altogether, our computational analysis reveals that the bioactives from <i>C. maderaspatanus</i> could emerge as efficacious drug candidates in oral cancer therapy.</p><p><strong>Graphical abstract: </strong></p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00177-x.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"16"},"PeriodicalIF":0.0,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10928031/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140121805","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}
In silico pharmacologyPub Date : 2024-03-10eCollection Date: 2024-01-01DOI: 10.1007/s40203-024-00190-8
André Souza de Oliveira, Elias Jorge Muniz Seif, Pedro Ismael da Silva Junior
{"title":"In silico prospection of receptors associated with the biological activity of U1-SCTRX-lg1a: an antimicrobial peptide isolated from the venom of <i>Loxosceles gaucho</i>.","authors":"André Souza de Oliveira, Elias Jorge Muniz Seif, Pedro Ismael da Silva Junior","doi":"10.1007/s40203-024-00190-8","DOIUrl":"10.1007/s40203-024-00190-8","url":null,"abstract":"<p><p>The emergence of antibiotic-resistant pathogens generates impairment to human health. U1-SCTRX-lg1a is a peptide isolated from a phospholipase D extracted from the spider venom of Loxosceles gaucho with antimicrobial activity against Gram-negative bacteria (between 1.15 and 4.6 μM). The aim of this study was to suggest potential receptors associated with the antimicrobial activity of U1-SCTRX-lg1a using in silico bioinformatics tools. The search for potential targets of U1-SCRTX-lg1a was performed using the PharmMapper server. Molecular docking between U1-SCRTX-lg1a and the receptor was performed using PatchDock software. The prediction of ligand sites for each receptor was conducted using the PDBSum server. Chimera 1.6 software was used to perform molecular dynamics simulations only for the best dock score receptor. In addition, U1-SCRTX-lg1a and native ligand interactions were compared using AutoDock Vina software. Finally, predicted interactions were compared with the ligand site previously described in the literature. The bioprospecting of U1-SCRTX-lg1a resulted in the identification of three hundred (300) diverse targets (Table S1), forty-nine (49) of which were intracellular proteins originating from Gram-negative microorganisms (Table S2). Docking results indicate Scores (10,702 to 6066), Areas (1498.70 to 728.40) and ACEs (417.90 to - 152.8) values. Among these, NAD + NH3-dependent synthetase (PDB ID: 1wxi) showed a dock score of 9742, area of 1223.6 and ACE of 38.38 in addition to presenting a Normalized Fit score of 8812 on PharmMapper server. Analysis of the interaction of ligands and receptors suggests that the peptide derived from brown spider venom can interact with residues SER48 and THR160. Furthermore, the C terminus (- 7.0 score) has greater affinity for the receptor than the N terminus (- 7.7 score). The molecular dynamics assay shown that free energy value for the protein complex of - 214,890.21 kJ/mol, whereas with rigid docking, this value was - 29.952.8 sugerindo that after the molecular dynamics simulation, the complex exhibits a more favorable energy value compared to the previous state. The in silico bioprospecting of receptors suggests that U1-SCRTX-lg1a may interfere with NAD + production in <i>Escherichia coli,</i> a Gram-negative bacterium, altering the homeostasis of the microorganism and impairing growth.</p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-024-00190-8.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"15"},"PeriodicalIF":0.0,"publicationDate":"2024-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10925584/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140112530","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":"Steroidal lactones from <i>Withania somnifera</i> effectively target Beta, Gamma, Delta and Omicron variants of SARS-CoV-2 and reveal a decreased susceptibility to viral infection and perpetuation: a polypharmacology approach.","authors":"Aditi Srivastava, Rumana Ahmad, Irshad A Wani, Sahabjada Siddiqui, Kusum Yadav, Anchal Trivedi, Shivbrat Upadhyay, Ishrat Husain, Tanveer Ahamad, Shivanand S Dudhagi","doi":"10.1007/s40203-023-00184-y","DOIUrl":"10.1007/s40203-023-00184-y","url":null,"abstract":"<p><p>Prevention from disease is presently the cornerstone of the fight against COVID-19. With the rapid emergence of novel SARS-CoV-2 variants, there is an urgent need for novel or repurposed agents to strengthen and fortify the immune system. Existing vaccines induce several systemic and local side-effects that can lead to severe consequences. Moreover, elevated cytokines in COVID-19 patients with cancer as co-morbidity represent a significant bottleneck in disease prognosis and therapy. <i>Withania somnifera</i> (WS) and its phytoconstituent(s) have immense untapped immunomodulatory and therapeutic potential and the anticancer potential of WS is well documented. To this effect, WS methanolic extract (WSME) was characterized using HPLC. Withanolides were identified as the major phytoconstituents. In vitro cytotoxicity of WSME was determined against human breast MDA-MB-231 and normal Vero cells using MTT assay. WSME displayed potent cytotoxicity against MDA-MB-231 cells (IC<sub>50</sub>: 66 µg/mL) and no effect on Vero cells in the above range. MD simulations of Withanolide A with SARS-CoV-2 main protease and spike receptor-binding domain as well as Withanolide B with SARS-CoV spike glycoprotein and SARS-CoV-2 papain-like protease were performed using Schrödinger. Stability of complexes followed the order 6M0J-Withanolide A > 6W9C-Withnaolide B > 5WRG-Withanolide B > 6LU7-Withanolide A. Maximum stable interaction(s) were observed between Withanolides A and B with SARS-CoV-2 and SARS-CoV spike glycoproteins, respectively. Withanolides A and B also displayed potent binding to pro-inflammatory markers viz. serum ferritin and IL-6. Thus, WS phytoconstituents have the potential to be tested further in vitro and in vivo as novel antiviral agents against COVID-19 patients having cancer as a co-morbidity.</p><p><strong>Graphical abstract: </strong></p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-023-00184-y.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"14"},"PeriodicalIF":0.0,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10897645/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139992172","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 acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies","authors":"Hitesh Kumar, A. K. Datusalia, Gopal L. Khatik","doi":"10.1007/s40203-024-00189-1","DOIUrl":"https://doi.org/10.1007/s40203-024-00189-1","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"439 ","pages":"1-14"},"PeriodicalIF":0.0,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139833245","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":"Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies","authors":"Hitesh Kumar, A. K. Datusalia, Gopal L. Khatik","doi":"10.1007/s40203-024-00189-1","DOIUrl":"https://doi.org/10.1007/s40203-024-00189-1","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"51 1","pages":"1-14"},"PeriodicalIF":0.0,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139773728","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}