Abstract

MOLECULAR DOCKING, PASS PREDICTION AND ADME/T ANALYSIS OF SOME SELECTED ISOLATED COMPOUNDS FROM ALPINIA CALCARATA FOR ANALGESIC ACTIVITY

Md. Riad Chowdhury*, Nujhat Binte Hanif, Kamrul Hasan Chowdhury and Nadia Islam

Abstract

Alpinia calcarata (Family - Zingiberaceae) is a medicinal plant grows in different parts of Bangladesh. It is commonly used in traditional medicinal system to treat cough, respiratory ailments, bronchitis, asthma, arthritis and diabetes. The aim of our study was to carry out molecular docking to investigate potential binding affinities of phytoconstituents from Alpinia calcarata namely 1,8-Cineole, Alpha Fenchyl Acetate, Calcaratarin-D, Herniarin, Methyl Cinnamate, Quercetin, Shyobunone and Syringic Acid towards COX-1 and COX-2 for analgesic activity. Server based in silico pass prediction of the compounds was performed. Selected phytochemicals were also analyzed for ADME/T properties using QikProp Module. Among a wide range of docking score quercetin and calcaratarin-D showed the best score against both cyclooxygenase enzymes which are -8.047 and -8.28 respectively. So quercetin and calcaratarin-D are the best compounds toward COX-1 and COX-2 as they posses highest docking scores. Pass prediction for analgesic activity of the selected constituents showed greater Pa than Pi for analgesic activity. Also the results from ADME/T properties ensured the compounds safe for human.

Keywords: Alpinia calcarata, Molecular docking, PASS prediction, ADME/T properties, Analgesic.