Abstract Background Telomerase reverse transcriptase (TERT) and human telomeric G-quadruplex DNA are amongst the favorable target for researchers to discover novel more effective anticancer agents. To understand elucidate structure activity relationship mechanism of inhibition telomerase DNA, a QSAR modeling molecular docking were conducted. Results Two robust model obtained which consist full ...

Invitro antioxidant activity and Molecular modeling studies of nine chromone derivatives optimize their inhibitory activity against Poly [ADP correlated to different molecular properties. The AM1and PM3 semiempirical methods are used to estimate vertical ioniz tion potentials (IPv’s), electron affinity (EA tion coefficient (LogP), hydration energ regression analysis are proposed. The leave fina...

Combretastatin A-4 (CA-4) is one of the most potent tubulin polymerization inhibitors. In this paper, the identification of some new CA-4 analogues as potential tubulin polymerization inhibitors is performed by combination of molecular modeling techniques including 3D-QSAR, molecular docking and molecular dynamics (MD) simulation. The built 3D-QSAR models show significant statistical quality an...

Hsp90 is involved in correcting, folding, maturation and activation of a diverse array of client proteins; it has also been implicated in the treatment of cancer in recent years. In this work, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), molecular docking and molecular dynamics were performed on three different series of Hsp90 inhibit...

design of selective cyclooxygenase-2 (cox-2) inhibitors is still a challenging task because of active site similarities between cox isoenzymes. to help with this issue, we tried to generate a 3d-qsar (3 dimensional quantitative structure activity relationship) model that might reflect the essential features of cox-2 active sites. compounds in a series of resveratrol derivatives inhibitors with ...

Linear and nonlinear quantitative structure-activity relationship (QSAR) models and docking score functions were developed for dihydrofolate reductase (DHFR) inhibition by cycloguanil derivatives using small molecule descriptors derived from MOE and in silico docking energies. The best QSAR models and docking score functions were identified when using artificial neural networks optimized by evo...

CDK2 is a promising target for the development of anti-cancer agents. It is not an easy task to design CDK2-selective inhibitors which do not exhibit activity for other CDK family members, particularly CDK4, due to a high degree of structural homology among CDK family members. In this study, 4-substituted N-phenylpyrimidin-2-amine derivatives as CDK2 inhibitors were examined to understand the s...

The 2019 novel coronavirus (2019-nCoV) or severe acute respiratory syndrome 2 (SARS-CoV-2) has spread rapidly from its origin in Wuhan City, Hubei Province, China, to the rest of world. efficacy herbal treatment control contagious disease was demonstrated during 2003 outbreak (SARS). Natural compound used for this study were isoflavone and myricetin. Molecular docking performed analyze binding ...

The ligand-receptor interaction between some peptidomimetic inhibitors and a class II MHC peptide presenting molecule, the HLA-DR4 receptor, was modeled using some three-dimensional (3D) quantitative structure-activity relationship (QSAR) methods such as the Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA), and a pharmacophore building met...