title: In silico antitubercular activity analysis of benzofuran and naphthofuran derivatives.
abstract: For the human health, Mycobacterium tuberculosis (MTB) is the deadliest enemy since decades due to its multidrug resistant strains. During latent stage of tuberculosis infection, MTB consumes nitrate as the alternate mechanism of respiration in the absence of oxygen, thus increasing its survival and virulence. NarL is a nitrate/nitrite response transcriptional regulatory protein of two-component signal transduction system which regulates nitrate reductase and formate dehydrogenase for MTB adaptation to anaerobic condition. Phosphorylation by sensor kinase (NarX) is the primary mechanism behind the activation of NarL although many response regulators get activated by small molecule phospho-donors in the absence of sensor kinase. Using in silico approach, the molecular docking of benzofuran and naphthofuran derivatives and dynamic study of benzofuran derivative were performed. It was observed that compound Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate could be stabilized at the active site for over 10 ns of simulation. Here we suggest that derivatives of benzofuran moiety can lead to developing novel antituberculosis drugs.
authors.affiliation: Department of Biotechnology, PES Institute of Technology, BSK III Stage, Bangalore 560085, India.
authors.forename: Prashantha
authors.identifier: 0000-0002-5304-5363
authors.initials: P
authors.lastname: Karunakar
authors.affiliation: Department of Chemistry, SSMRV College, Jayanagar 4th T Block, Bangalore 560 041, India.
authors.forename: Chamarahalli Ramakrishnaiyer
authors.initials: CR
authors.lastname: Girija
authors.affiliation: Department of Biotechnology, PES Institute of Technology, BSK III Stage, Bangalore 560085, India.
authors.forename: Venkatappa
authors.initials: V
authors.lastname: Krishnamurthy
authors.affiliation: Department of Biotechnology and Bioinformatics, Kuvempu University, Shankaraghatta 577451, India.
authors.forename: Venkatarangaiah
authors.initials: V
authors.lastname: Krishna
authors.affiliation: Department of Biotechnology, PES Institute of Technology, BSK III Stage, Bangalore 560085, India.
authors.forename: Kunigal Venugopal
authors.initials: KV
authors.lastname: Shivakumar