Mon, 18 Dec 2017

In Silico Designing, Docking, ADME, Bioactivity and Toxicity Prediction of Novel 1, 4-Benzothiazine Derivatives as Potential Antihypertensive Agents

Amit Rai1*, Vinit Raj1

1.Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar Central Government University, Vidya Vihar, Raebreli Road, Lucknow-226025(U.P.), India


ABSTRACT

A series of substituted 1, 4-benzothiazine derivatives were designed keeping in view the structural requirement of pharmacophore and evaluated for in silico antihypertensive activity. Docking procedures allows virtually screening a database of compounds and predict the strongest binder based on various scoring functions. In the docking study, the most active compounds of the series was, AR 1, AR 2and AR 3 exhibited good binding properties. Result reveals that the protein-ligand interaction energy of derivatives AR 1, AR 2and AR 3 were -8.08 kcal/mol, -8.48 kcal/mol and -7.75 kcal/mol, which is better than the standard antihypertensive Losartan drug as -5.51 kcal/mol, so that the derivatives have satisfactory affinity with established hypertensive receptor namely Angiotensin converted enzyme 2. A computational study was also carried out including prediction of pharmacokinetic properties, toxicity and bioactivity studies. The percentage of absorption (%ABS) was calculated and observed that all titled compounds exhibited a great %ABS ranging 90.54, 91.42 and 90.54, with respectively and compared than standard Losartan drug as %ABS 77.06. These compounds emerged as a lead in this series and making them potentially promising agents for hypertension therapy. 

Keywords:1, 4-benzothiazine derivatives, Anti hypertension activity, Computational study and ACE-2.

 


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