Abstract

MOLECULAR DOCKING AND PASS PREDICTION FOR ANALGESIC ACTIVITY OF SOME ISOLATED COMPOUNDS FROM ACALYPHA INDICA L AND ADME/T PROPERTY ANALYSIS OF THE COMPOUNDS.

Mohuya Mojumdar, Arkajyoti Paul, Mohammad Shah Hafez Kabir, Md. Golamur Rahman, Fatema Tuz Zohora, Mohammed Shamim hasan, Tausif Ahmed, Muhammad Ridwanur Rahman, Yasmin Akter, Md. Mominur Rahman*

Abstract

Acalypha indica L. (Family - Euphorbiaceae) is commonly known as Indian Acalypha, is found in fallow lands throughout Bangladesh. This plant is used in the treatment of analgesicemetic, expectorant, laxative, diuretic, bronchitis, pneumonia, asthma and pulmonary tuberculosis. The aim of present study to investigate in silico molecular docking study used for four phytoconstituents 2-methylanthraquinone, β- Sitosterol, n-octacosanol and stigmasterol which are isolated from Acalypha indica L. to identify whether these compounds interact with the responsible protein (Cyclooxygenase 1 enzyme). In silico PASS prediction of the compounds measured with server. Also ADME/T properties of the phytoconstituents were analyzed using Qikprop 3.2 module. A wide range of docking score found during molecular docking by Schrodinger. 2-methylanthraquinone, β-Sitosterol, n-octacosanol and stigmasterol showed the docking score -5.918, -2.575, 0.049 and -2.397 respectively. Among all the compounds 2- methylanthraquinone showed best docking score. So, 2-methylanthraquinone is the best compounds for selective Cyclooxygenase (COX 1) enzyme inhibition, as it possessed higher value in Molecular docking. In the PASS prediction for their analgesic activity of the isolated phytoconstituents, we found wide range of activity and all the compounds showed greater Pa than Pi value. From the ADME profiles of all the tested compounds, it cleared that they might safe for human. Further in vivo investigation need to identify whether isolated compounds from A. indica have Cyclooxygenase (COX 1) enzyme inhibitory activity or not.

Keywords: Acalypha indica L., Cyclooxygenase enzyme, Molecular docking, ADME/T properties, Pass prediction.