3D-QSAR (CoMFA, CoMSIA, HQSAR and topomer CoMFA), MD simulations and molecular docking studies on purinylpyridine derivatives as B-Raf inhibitors for the treatment of melanoma cancer
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-01334-9
Abstract: As per the World Health Organization (WHO), cancer is the second most leading cause of death after cardiovascular diseases in worldwide with around 9.88 million total new cases and 1.08 million were observed due to… read more here.
Keywords: topomer comfa; cancer; raf inhibitors; comfa ... See more keywords
Synthesis, evaluation, and CoMFA study of fluoroquinophenoxazine derivatives as bacterial topoisomerase IA inhibitors.
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DOI: 10.1016/j.ejmech.2016.09.053
Abstract: New antibacterial agents with novel target and mechanism of action are urgently needed to combat problematic bacterial infections and mounting antibiotic resistances. Topoisomerase IA represents an attractive and underexplored antibacterial target, as such, there is… read more here.
Keywords: topoisomerase inhibitors; comfa; study; fluoroquinophenoxazine derivatives ... See more keywords
Docking-based 3D-QSAR (CoMFA, CoMFA-RG, CoMSIA) study on hydroquinoline and thiazinan-4-one derivatives as selective COX-2 inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1502687
Abstract: Abstract A series of 26 selective COX-2 inhibitors which reported previously by our laboratory was selected to generate three-dimensional quantitative structure activity relationship (3D-QSAR) model. Active conformation of each molecule was predicted by docking studies… read more here.
Keywords: comfa comfa; selective cox; comfa; cox inhibitors ... See more keywords