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Identifcation of natural inhibitors against angiotensin I converting enzyme for cardiac safety using induced ft docking and MM-GBSA studies.
- Source :
-
Pharmacognosy Magazine . Jul-Sep2014 Supplement, Vol. 10 Issue S3, pS639-S644. 6p. - Publication Year :
- 2014
-
Abstract
- Background: Cleistanthins A and B are isolated compounds from the leaves of Cleistanthus collinus Roxb (Euphorbiaceae). This plant is poisonous in nature which causes cardiovascular abnormalities such as hypotension, nonspecific ST-T changes and QTc prolongation. The biological activity predictions spectra of the compounds show the presence of antihypertensive, diuretic and antitumor activities. Objective: Objective of the present study was to determine the in silico molecular interaction of cleistanthins A and B with Angiotensin I- Converting Enzyme (ACE-I) using Induced Fit Docking (IFD) protocols. Materials and Methods: All the molecular modeling calculations like IFD docking, binding free energy calculation and ADME/Tox were carried out using Glide software (Schrödinger LLC 2009, USA) in CentOS EL-5 workstation. Results: The IFD complexes showed favorable docking score, glide energy, glide emodel, hydrogen bond and hydrophobic interactions between the active site residues of ACE-I and the compounds. Binding free energy was calculated for the IFD complexes using Prime MM-GBSA method. The conformational changes induced by the inhibitor at the active site of ACE-I were observed based on changes of the back bone Cα atoms and side-chain chi (x) angles. The various physicochemical properties were calculated for these compounds. Both cleistanthins A and B showed better docking score, glide energy and glide emodel when compared to captopril inhibitor. Conclusion: These compounds have successively satisfied all the in silico parameters and seem to be potent inhibitors of ACE-I and potential candidates for hypertension. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09731296
- Volume :
- 10
- Issue :
- S3
- Database :
- Academic Search Index
- Journal :
- Pharmacognosy Magazine
- Publication Type :
- Academic Journal
- Accession number :
- 98001501
- Full Text :
- https://doi.org/10.4103/0973-1296.139809