Vol. 8, Issue 6 (2019)
Molecular docking and drug design of phytoconstituents from Couroupita guianensis – An in silico perspective
Author(s): Mital Kaneria, Jayesh Parmar and Kalpna Rakholiya
Abstract: The dependence of mankind for therapeutic applications on plants dates back to the start of the human race. Natural remedies from ethnobotanicals are found to be safe and cost effective. The early inclusion of pharmacokinetics consideration in the drug discovery process using in silico methods is becoming popular due to improved generation of software’s. The aim of the present study was to identify the leads possessing strong antioxidant efficacy by in silico molecular docking studies. The present investigation deals with computational evaluation of compounds from Couroupita guianensis. These compounds were evaluated for molecular docking using ArgusLab and 1-click, drug likeness properties against selected protein receptors, drug likeness properties and pharmacological activity by using various in silico tools. Molecular docking analysis revealed that identification of lead with favorable binding energy, number of poses and hydrogen bond interactions confirmed the effective modulation of the receptor. Based on the dock score and number of hydrogen bond interactions, many compound observed to be the most potent compound. The result indicated that most of the compounds analyzed were having good drug-likeness properties. Pharmacological activities of these compounds were predicted individually using Prediction of Activity Spectra for Substances (PASS) server and results clearly depict that compounds were having good pharmacokinetic profiles with numerous biological efficacies. In silico molecular docking analysis predicted, that analysis drug can be used as a screening tool to choose appropriate final drug. Present study revealed strong binding affinity of compounds from Couroupita guianensis can be considered for the discovery of novel preventive and therapeutic drug.
How to cite this article:
Mital Kaneria, Jayesh Parmar, Kalpna Rakholiya. Molecular docking and drug design of phytoconstituents from Couroupita guianensis – An in silico perspective. J Pharmacogn Phytochem 2019;8(6):53-60.