NDLI: Evaluation of inhibitory affinity potential of the alkaloids against crystal structure of human angiotensin-converting enzyme using Lamarckian genetic algorithm

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Evaluation of inhibitory affinity potential of the alkaloids against crystal structure of human angiotensin-converting enzyme using Lamarckian genetic algorithm

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Oriental Pharmacy and Experimental Medicine : Volume 15, Issue 2, June 2015

Oriental Pharmacy and Experimental Medicine : Volume 15, Issue 1, March 2015

Oriental Pharmacy and Experimental Medicine : Volume 14

Oriental Pharmacy and Experimental Medicine : Volume 13

Oriental Pharmacy and Experimental Medicine : Volume 12

Oriental Pharmacy and Experimental Medicine : Volume 11

Evaluation of inhibitory affinity potential of the alkaloids against crystal structure of human angiotensin-converting enzyme using Lamarckian genetic algorithm

Content Provider	Springer Nature Link
Author	Madeswaran, Arumugam Asokkumar, Kuppusamy
Copyright Year	2015
Abstract	Angiotensin-converting enzyme (ACE) is known to be key factor for hypertension. Alkaloids are the principal constituents that may play a crucial role in the management of hypertension. The current objective of the study is to identify inhibitory affinity potential of the certain commercially available alkaloids, against crystal structure of human angiotensin-converting enzyme (4APH) using AutoDock 4.2. In this perspective, alkaloids like quinidine, quinine, tubocurarine, vinblastine, vincamine, vincristine and yohimbine were selected. Captopril, a known ACE inhibitor was used as the standard. All the selected compounds were analysed for Lipinski’s rule of five. In the docking studies, conformational site analysis and docking parameters like binding energy, inhibition constant and intermolecular energy were determined using AutoDock 4.2. The selected compounds and the standard showed the following amino acid residues are responsible for the inhibitory affinity potential ASP 1, ARG 2, VAL 3, TYR 4, ARG 522 along with hydrogen bonding interactions. The selected compounds exhibited the binding energy ranging between −9.56 and −5.82 kcal/mol when compared with that of the standard (−5.38 kcal/mol). Inhibition constant (97.64 nM to 53.96 μM) of the alkaloids also coincide with the binding energy. The compounds exhibited the intermolecular energies ranging between −11.40 and −9.14 kcal/mol. The current molecular simulation study predicted the ACE inhibitory activity of the selected compounds. Hence, these compounds can be further evaluated to develop potential chemical molecules for the prevention and management of hypertension.
Starting Page	183
Ending Page	189
Page Count	7
File Format	PDF
ISSN	15982386
Journal	Oriental Pharmacy and Experimental Medicine
Volume Number	15
Issue Number	3
e-ISSN	22111069
Language	English
Publisher	Springer Netherlands
Publisher Date	2015-06-17
Publisher Place	Dordrecht
Access Restriction	Subscribed
Subject Keyword	Affinity potential Docking studies Binding site Intermolecular energy Hypertension Biomedicine general Pharmacy
Content Type	Text
Resource Type	Article
Subject	Complementary and Alternative Medicine

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