Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/45044
Title: Structure-activity relationship in phenothiazine antipsychotic drugs: Molecular orbital calculation, in silico molecular docking and physico-chemical parameters
Authors: Tiwari, Devendra
Thakkar, Sampark S
Ray, Arabinda
Keywords: Docking;Multiple regression;AM1 method;Antipsychotic drugs;SAR
Issue Date: Sep-2018
Publisher: NISCAIR-CSIR, India
Abstract: A series of antipsychotic phenothiazine drugs, whose results of clinical trials are known, have been subjected to all valence molecular orbital calculations using AM1 method. Phenothiazines are well known antipsychotic drugs and many molecules of this group are studied for their activity. These molecules are docked in dopamine receptor and the energies of the drug receptor complexes are obtained. The physico-chemical parameters like logP, PSA, Volume, BBB and drug likeness score have also been found. A regression analysis has been carried out to obtained dependency of antipsychotic activity with different parameters derived from MO calculations, molecular docking and physico-chemical studies.
Page(s): 1194-1202
URI: http://nopr.niscair.res.in/handle/123456789/45044
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.57B(09) [September 2018]

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