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Title : Molecular docking and PASS prediction for antinociceptive activity of some isolated compounds from Anisomeles indica (L.) Kuntze. and ADME/T property analysis of the compounds
Authors : Arkajyoti Paul, Mohammad Shah Hafez Kabir, Mohuya Mojumdar, Joy Chakraborty, Hilton Banik, Risan Paul, Kishwar Ayesha Siddika, Joynab Al Gazzaly, Mohammed Sohel Chowdhury, Md. Mominur Rahman
Abstract : Anisomeles Indica (L.) Kuntze (Family - Lamiaceae) is commonly known as Gobura, is found in fallow lands throughout Bangladesh. The plant has used for carminative, astringent, tonic properties and uterine infection by the tribal in Khagrachari, Bangladesh. The aim of present study to investigate in silico molecular docking study used for four phytoconstituents Acteoside, betonyoside A, campneoside II, β-Sitosterol, Isoacteoside, Ovatodiolide and stigmasterol which are isolated from A. indica to identify whether these compounds interact with the responsible protein (Cyclooxygenase 1 enzyme) and PASS prediction is done by sever. 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. Acteoside, betonyoside A, campneoside II, β-Sitosterol, Isoacteoside, Ovatodiolide and stigmasterol showed the docking score -5.362 , -2.468 , -4.711 , -2.575 , -6.771 , -1.806 and -2.397 respectively . Among all the compounds Isoacteoside showed highest docking score. So, Isoacteoside is the best compounds for selective Cyclooxygenase 1 (COX 1) enzyme inhibition, as it possessed best 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/T profiles of all the tested compounds, it cleared that they might safe for human. Further in vivo investigation need to identify Cyclooxygenase (COX 1) enzyme inhibitory activity of isolated compounds from A. indica.

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