The findings from molecular docking, 500-ns molecular dynamics simulations, MM-GBSA calculations, and alanine scanning analyses collectively corroborate a stable binding mode of BTB11556 within the MPO active site, support further investigation of BTB11556 as a candidate compound associated with MPO-targeted therapeutic strategies.
Maysoon Raed Alnajdawi, H. Wahab, Belal Alnajjar et al.· Journal of Computer-Aided Mo...· 0 citations
Overall, this study identifies selected 4-oxoquinazoline hydroxamic acid derivatives as preliminary computational leads for further experimental validation as potential HDAC8-targeting compounds.
D. Saleem, M. Mahdi, Ayad Mohammed Rasheed· Pharmacia· 0 citations
Combined computational and preliminary cell-based findings support compound 4i as a promising lead for further investigation of EGFR-targeted anticancer activity and biochemical EGFR kinase inhibition and target-engagement studies are required to determine the mechanism of action.
Sandip Badadhe, Vikas B. Gawali, C. Jangme et al.· Journal of the Iranian Chemi...· 0 citations
This research developed a promising lead molecule (HIT1) as a therapeutic approach for ER-positive breast cancer through pharmacophore model-based drug design of thiazine derivative targeting ERα via pharmacophore model-based drug design.
M. S. Sanjeev, Bhim Singh, Kailash Jangid et al.· Journal of Molecular Graphic...· 0 citations
This study highlights the usefulness of computational approaches in the discovery of novel isatin-based multi-target lead candidates for cancer therapy and suggests that compound 4 represents a promising lead for further investigation.
Vipul Kumar, Vivek Kumar, P. C. Sharma et al.· Journal of Receptor and Sign...· 0 citations
The current study focuses on developing a Quantitative Structure-Activity Relationship (QSAR) model for novel chrysin-benzimidazole derivatives as possible anti-cancer drugs for hepatocellular carcinoma (HepG2 cell line). The biological activity of 21 substances was measured using IC₅₀ values, which were then converted to pIC₅₀ for better statistical analysis. Molecular structures were optimized with the semi-empirical PM3 method, and ChemOffice software was used to calculate several physicochemical characteristics. Multiple linear regression analysis was used to find relationships between molecular characteristics and biological activity. The created QSAR models revealed a strong link between structural features and anticancer efficacy, emphasizing the significance of descriptors such as molar refractivity, partition coefficient, and related factors. The validated model demonstrated satisfactory prediction ability on both the training and test sets. This study sheds light on the structural prerequisites for anticancer action, which may aid in the rational development of more effective benzimidazole-based medicinal medicines.
Arun Kumar Rai, Keerti Sahu, Megha Chouhan et al.· World Journal of Current Med...· 0 citations
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