CoMFA and CoMSIA 3D QSAR analysis on N1-arylsulfonylindole compounds as 5-HT6 antagonists

Bioorganic & Medicinal Chemistry
Munikumar Reddy DoddareddyAe Nim Pae

Abstract

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series of N(1)-arylsulfonylindole compounds as 5-HT(6) antagonists. Evaluation of 20 compounds served to establish the models. The lowest energy conformer of compound 1 obtained from random search was used as template for alignment. The best predictions were obtained with CoMFA standard model (q2 = 0.643, r2 = 0.939 ) and with CoMSIA combined steric, electrostatic, hydrophobic, and hydrogen bond acceptor fields (q2 = 0.584, r2 = 0.902 ). Both the models were validated by an external test set of eight compounds giving satisfactory predictive r2 values of 0.604 and 0.654, respectively. The information obtained from CoMFA and CoMSIA 3D contour maps can be used for further design of specific 5-HT(6) antagonists.

Citations

Jul 4, 2006·SAR and QSAR in Environmental Research·F GiraudP Le Pape
Jun 27, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Adeena TahirMuhammad Muddassar
Jul 11, 2009·Expert Review of Neurotherapeutics·Werner J Geldenhuys, Cornelis J Van der Schyf
May 29, 2014·Reviews in the Neurosciences·Yan A IvanenkovGleb I Filkov
Feb 3, 2021·Journal of Molecular Graphics & Modelling·Aldineia P da SilvaAlbérico B F da Silva

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