...-aided drug design procedures can be resourcefully applied for the rapid identification of promising drug candidates. In the present study, we applied the molecular docking method in conjunction with molecular dynamics (MD) simulations to find out potential agonists for FXR based on structural similarity...

.... Binding affinity between potential core components and key targets was established employing molecular docking simulations. After that, free fatty acid (FFA)-induced HepG2 cells were used to further validate part of the network pharmacology results. Results : Six genes, including Caspase 3 (CASP3...

... obtained the core targets, and potential mechanisms of action of ZJP and its main components for the treatment of DR. Molecular docking was used to predict the binding sites and the binding affinity of the main active ingredients to the core targets. The predicted mechanism was verified in animal...

... Attribution License 4.0 (CC BY) . Lipase recombinant molecular docking molecular interactions Solvent tolerance Thermostability Transesterification Lipase are a group of hydrolase enzymes showing broad catalytic capabilities, including hydrolysis, esters synthesis, transesterification...

... © 2022 The Author(s). 2022 This is an open access article published by Portland Press Limited on behalf of the Biochemical Society and distributed under the Creative Commons Attribution License 4.0 (CC BY) . agonists FXR activators molecular docking molecular dynamics simulations...

... peptides Fmoc synthesis hemolytic activity intrinsic apoptosis molecular docking Parasporin PS2Aa1 In the world, colorectal cancer (CRC) is one of the major causes of death. Among the most common cancers types, CRC is currently ranked fourth, after female breast, lung, and prostate cancer...

... License 4.0 (CC BY) . Cervical cancer E6 and E7 HeLa molecular docking p53 and pRb Rutin Human papillomavirus (HPV)-induced cervical cancer has been recognized as one of the major health issues among women and accounts for high mortality rate due to its poor prognosis and late diagnosis...

...Lili Zhang; Lin Han; Xinmiao Wang; Yu Wei; Jinghui Zheng; Linhua Zhao; Xiaolin Tong The mechanisms underlying the therapeutic effect of Salvia miltiorrhiza (SM) on diabetic nephropathy (DN) were examined using a systematic network pharmacology approach and molecular docking. The Traditional Chinese...

... encyclopedia of genes and genomes (KEGG) pathway enrichment analyses were performed to investigate biological functions associated with potential targets. A protein–protein interaction network was constructed to screen and evaluate hub genes and key active ingredients. Molecular docking was used to verify...

.... © 2020 The Author(s). 2020 This is an open access article published by Portland Press Limited on behalf of the Biochemical Society and distributed under the Creative Commons Attribution License 4.0 (CC BY) . Coronavirus disease 2019 drug repurposing FDA approved drugs molecular docking...

... retardancy and insulativity after calculation by using Gaussian09. Simultaneously, molecular docking could further screen out three more environmental friendly low biological enrichment newly designed PCB-207 molecules (5-methyl-PCB-207, 5-amino-PCB-207, and 4-amino-5-ethyl-PCB-207). In the present paper...

... of the cell cycle, apoptosis, targets prediction, molecular docking, and alterations in protein levels were performed to elucidate how Tet functions in colon cancer. We found that Tet robustly induced arrest at the G1 phase in colon cancer cell line HT-29. It induced HT-29 cell apoptosis in a dose-dependent...

.../ ) which permits unrestricted non-commercial use, distribution and reproduction in any medium, provided the original work is properly cited. camptothecin molecular docking religation rate topoisomerase I DNA topoisomerases are key enzymes that modulate the topological state of DNA through...