Abstract

IN-SILICO SCREENING OF PHYTOCONSTITUENT OF CURCUMA LONGA LINN FOR ANTITUBERCULAR ACTIVITY

Shital R. Kalambe*, Yogesh N. Gholse, Rahul H. Kasliwal, Sneha S. Tidke and Dinesh R. Chaple

ABSTRACT

Curcuma longa Linn is a rhizome plant that well known as turmeric as type of herbal plant due to presence of bioactive compound with numerous benefits. It consist of Cymene, Demethoxycurcumin (curcumin2), Bis-demethoxycurcumin (curumin3), Turmerone, Borneol, P-coumeric acid, Cinnamic acid, Caryophyllene. Molecular docking and ADME screening was performed. In In-silico analysis revealed that favorable binding affinities of the molecules towards the receptor (PDB ID 4KBJ). Bis-demethoxycurcumin (Curcumin3) exhibited the highest binding affinity that is [-7.2], followed by turmerone[-6.4] and caryophyllene[-6.3], as compared to the standard drug Isoniazid which having binding affinity [-5.4] against antitubercular activity. After ADME screening we found caryophyllene & cymene follows the Lipinski rule and having moderate toxicity. These tools including Chemsketch, Avogadro, Discovery Studio Biovia, and Pyrx were employ in process. Additionally, molecular docking, ADME, and toxicity studies were conducted using Swiss ADME, admetlab 2.0, and Autodockvina programs. The interactions were Visualized of 2D format using Discovery Studio Biovia software.

Keywords: Antituberculosis, Curcuma longa Linn, In-silico, molecular docking, homology modeling.