Anthranilate derivatives as TACE inhibitors: Docking based CoMFA and CoMSIA analyses |
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Authors: | Malkeet Singh Bahia Shravan Kumar Gunda Shwetha Reddy Gade Saikh Mahmood Ravikumar Muttineni Om Silakari |
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Affiliation: | (1) Department of Pharmaceutical Science and Drug Research, Punjabi University, Patiala, Punjab, 147002, India;(2) Department of Bioinformatics, Osmania University, Hyderabad, Andhra Pradesh, 150007, India;(3) GVK biosciences Pvt. Ltd., #210 ‘My Home Tycoon’, 6-3-1192 Begumpet, Hyderabad, Andhra Pradesh, 500016, India; |
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Abstract: | Anthranilic acid based derivatives (ANTs) have been identified as a novel class of potent tumor necrosis factor-α converting enzyme (TACE) inhibitors. A computational strategy based on molecular docking studies, followed by CoMFA and CoMSIA analyses has been performed to elucidate the atomic details of the TACE/ANT interactions and also to identify the most important features impacting TACE inhibitory activity of ANTs. The CoMSIA model resulted to be slightly more predictive than CoMFA model, and gave conventional r2 0.991, rcv2 0.793, q2 0.777, SEE 0.050, F-value 655.610, and rtest2 0.871. The 3D-QSAR field contributions and the structural features of the TACE binding site showed a good correlation. These studies will be useful to design new TACE inhibitors with improved potency. |
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