Abstract

IN SILICO MOLECULAR DOCKING STUDIES OF SOME ISOLATED COMPOUNDS FROM NAUCLEA LATIFOLIA FOR Α-AMYLASE INHIBITORY ACTIVITY AND ADME/T PROPERTY ANALYSIS OF THE COMPOUNDS.

Mahmudul Hasan*, Mohammad Shah Hafez Kabir, Mohuya Mojumdar, Arkajyoti Paul, Muhammad Ridwanur Rahman, Yasmin Akter, Risan Paul, Md. Golamur Rahman, Mohammad Shahin Alam, Md. Masudur Rahman

Abstract

The aim of the study to find the mechanism of action of the isolated compounds from Nauclea latifolia was explored the α-amylase inhibitory activity by molecular docking analysis used for five phytoconstituents namely beta-sitosterol, daucosterol, quinovic acid, rotundic acid and ursolic aldehyde isolated from N. latifolia, to identify whether these compounds interact with the responsible protein (α-amylase enzyme). And 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 CPI server. beta-sitosterol, daucosterol, quinovic acid, rotundic acid and ursolic aldehyde isolated showed the docking score - 3.211, -3.526, -3.569, - 4.199, -4.262, respectively. Among all the compounds, rotundic acid and ursolic aldehyde showed well docking score, glide emodel and glide energy. Predicted properties of betasitosterol, daucosterol, quinovic acid were not within the range for satisfying all the Lipinski’s rule of five to be considered as drug like potential. But rotundic acid was satisfying all the Lipinski’s rule of five to be considered as drug like potential. Ursolic aldehyde was satisfying all the Lipinski’s rule of five except in lipophilicity (LogP) property. So, among all the compounds rotundic acid was highly considered as safe drug for human. Further in vivo investigation need to identify whether isolated compounds from N. latifolia have α-amylase inhibitory activity or not.

Keywords: Nauclea latifolia ?-amylase, molecular docking, ADME/T properties,.