IN SILICO SCREENING OF ANTITUBERCULAR AND ANTI-INFLAMMATORY ACTIVITY OF INDAZOLE BASED NATURAL ALKALOIDS AND A NOVEL INDAZOLE DERIVATIVE

Abstract

The naturally occurring indazole scaffold containing alkaloids Nigeglanine, Nigellicine, and Nigellidine, which are derived from Nigella Sativa and Nigella Glandulifera, shows antibacterial, anti-inflammatory, anti-cancer, and other pharmacological actions. Recent studies have revealed the potential value of these molecules in a variety of biological conditions. Resistance and severe side effects, however, drive research into new and more effective anti-inflammatory and anti-tuberculosis medications. In this research molecular docking analysis along with ADMET and drug likeness prediction were carried out to evaluate the newly designed indazole scaffold as potent Enoyl-ACP (CoA) reductase enzyme and cox-2 inhibitor. Comparing with reference compound docking scores isoniazid (-5.21 kcal/mol) and indomethacin (-6.42 kcal/mol) compound BPM showed highest binding affinities (-7.66 and -7.46 kcal/mol) with respective enzymes. Depending on the specific ADMET risk factors and drug similarity for oral bioavailability, all indazole scaffolds shows significant activity. Present study demonstrated that newly designed indazole scaffold and natural alkaloids containing indazole nucleus could be the potential drug of choice against inflammation and tuberculosis.