ArticlePharmacognosy magazine2014
Identification of natural inhibitors against angiotensin I converting enzyme for cardiac safety using induced fit docking and MM-GBSA studies.
Article in Pharmacognosy magazine, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 40 citations in OpenAlex.
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- Bioactive Natural Products against Systemic Arterial Hypertension: A Past 20-Year Systematic and Prospective Review.Evidence-based complementary and alternative medicine : eCAM · 2022Review
- Optimizing the Sunitinib for cardio-toxicity and thyro-toxicity by scaffold hopping approach.In silico pharmacology · 2022Article
- Discovery of novel natural products as dual MNK/PIM inhibitors for acute myeloid leukemia treatment: Pharmacophore modeling, molecular docking, and molecular dynamics studies.Frontiers in chemistry · 2022Article
- Targeting SARS-CoV-2 main protease by teicoplanin: A mechanistic insight by docking, MM/GBSA and molecular dynamics simulation.Journal of molecular structure · 2021Article
- Elucidation of Teicoplanin Interactions with Drug Targets Related to COVID-19.Antibiotics (Basel, Switzerland) · 2021Article
- Optimizing Bedaquiline for cardiotoxicity by structure based virtual screening, DFT analysis and molecular dynamic simulation studies to identify selective MDR-TB inhibitors.In silico pharmacology · 2021Article
- Exploring a New Natural Treating Agent for Primary Hypertension: Recent Findings and Forthcoming Perspectives.Journal of clinical medicine · 2019Review
- Anti-Inflammatory and Antinociceptive Studies of Hydroalcoholic Extract from the Leaves ofMolecules (Basel, Switzerland) · 2018Article
- Interaction Analysis of T7 RNA Polymerase with Heparin and Its Low Molecular Weight Derivatives - An In Silico Approach.Bioinformatics and biology insights · 2016Article
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundCleistanthins 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.
objectiveObjective 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
methodsAll 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.
resultsThe 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.
conclusionThese compounds have successively satisfied all the in silico parameters and seem to be potent inhibitors of ACE-I and potential candidates for hypertension.
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