Structure-activity relationship in phenothiazine antipsychotic drugs: Molecular orbital calculation, in silico molecular docking and physico-chemical parameters

Devendra Tiwari, Sampark S. Thakkar, Arabinda Ray

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)1194-1202
JournalIndian Journal of Chemistry - Section B Organic and Medicinal Chemistry
Volume57
Issue number9
Publication statusPublished - Sept 2018
Externally publishedYes

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