Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches
Quantitative structure activity relationship (QSAR) studies on pyrrolidine derivatives have
been established using CoMFA, CoMSIA, and Hologram QSAR analysis to estimate the …
been established using CoMFA, CoMSIA, and Hologram QSAR analysis to estimate the …
Design and development of novel spiro-oxindoles as potent antiproliferative agents using quantitative structure activity based Monte Carlo method, docking molecular …
In this study, the Monte Carlo method was applied for quantitative structure-activity
relationship of novel steroidal spiro-oxindoles as potent antiproliferative inhibitors against …
relationship of novel steroidal spiro-oxindoles as potent antiproliferative inhibitors against …
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods
Y Zhan, S Zhang - Molecular Simulation, 2024 - Taylor & Francis
ABSTRACT A mitosis-associated protein kinase, serine/threonine protein kinase polo-like
kinase 4 (PLK4) is thought to be a promising target for the therapy of tripartite motif …
kinase 4 (PLK4) is thought to be a promising target for the therapy of tripartite motif …
Molecular modeling study of pyrrolidine derivatives as novel myeloid cell leukemia-1 inhibitors through combined 3D-QSAR, molecular docking, ADME/Tox and MD …
A series of pyrrolidine derivatives have been used to study the main structural requirements
for designing novel Mcl-1 inhibitors. For this purpose, three models CoMSIA, CoMFA and …
for designing novel Mcl-1 inhibitors. For this purpose, three models CoMSIA, CoMFA and …
[HTML][HTML] Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: an approach combining DFT calculations, molecular …
The worldwide prevalence of cancer and its increasing frequency make it a key research
area in drug discovery programs. The current research paper describes the development of …
area in drug discovery programs. The current research paper describes the development of …
Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and …
At the end of 2019, the world faced a big challenge and crisis caused by the SARS-CoV-2
virus. It spreads rapidly and is contagious; no treatment has officially been found. Algeria …
virus. It spreads rapidly and is contagious; no treatment has officially been found. Algeria …
HQSAR, CoMFA, CoMSIA docking studies and simulation MD on quinazolines/quinolines derivatives for DENV virus inhibitory activity
In this study, quantitative mathematical models were established to understand the
relationship between a series of 29 quinazoline/quinoline derivative and their biological …
relationship between a series of 29 quinazoline/quinoline derivative and their biological …
Novel antiproliferative inhibitors from salicylamide derivatives with dipeptide moieties using 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET …
E Soukaina, N Al-Zaqri, I Warad, H Ichou… - Journal of Molecular …, 2023 - Elsevier
Currently, most cancers cannot be cured permanently. Therefore, the search of new
anticancer drugs is an urgent unmet need. In order to solve this problem, we can use …
anticancer drugs is an urgent unmet need. In order to solve this problem, we can use …
Computational exploration of the structural requirements of triazole derivatives as colchicine binding site inhibitors
Colchicine inhibits microtubule assembly by preventing tubulin polymerization, making the
colchicine binding site a promising target against cancer. The present study focuses on the …
colchicine binding site a promising target against cancer. The present study focuses on the …
Synthesis, spectroscopic analysis, molecular docking and DFT study of novel 1, 2, 3-Triazole derivatives incorporating paramethoxythymol and salicylaldehyde …
This study investigates the synthesis, characterization, and computational analysis of novel
paramethoxythymol-1, 2, 3-triazole derivatives derived from naturally occurring thymol …
paramethoxythymol-1, 2, 3-triazole derivatives derived from naturally occurring thymol …