We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Synthesis, quantum chemical, and molecular modeling investigations of 1,2,3‐triazole fused dicarboxylate bioorganic derivative as angiotensin‐converting enzyme inhibitor.
- Authors
Chandrasekaran, RaviKumar; Murugavel, Saminathan; Silambarasan, Tamilselvan
- Abstract
In this present work, we report structural and computational studies of 1,2,3‐triazole fused dicarboxylate derivative (TMND), which is investigated as an angiotensin‐converting enzyme (ACE) inhibitor for antihypertension treatment. The crystal structure of TMND is solved by single‐crystal XRD method and correlated with density functional B3LYP/6–311++ method. We performed Hirshfeld surface analysis to examine the strength of hydrogen bonds and to measure the intercontacts and enrichment ratio. The enrichment ratio of OH contact in TMND crystal validates (EOH = 1.20) that the OC and O═C bonds produce four weak hydrogen bonds of the type O...HC as evident in the supramolecular crystal packing. The enrichment ratio of CH contacts (ECH = 1.02) represent CH...π interactions with aromatic rings present in TMND crystal structure similar to XRD data. By using density functional theory (DFT/B3LYP/6–311++) method, frontier molecular orbital and molecular electrostatic potential map were computed and reactive regions were identified. In silico ACE inhibition nature of the TMND compound was evaluated using molecular docking method and followed by molecular dynamics simulation. Results reveals superior ACE inhibition ability of TMND compound over the native ligand and standard Food and Drug Administration approved antihypertensive drug lisinopril. Hence, it is concluded that our compound TMND could be considered for the antihypertensive drug design and development process.
- Subjects
UNITED States. Food &; Drug Administration; ACE inhibitors; MOLECULAR orbitals; MOLECULAR dynamics; FRONTIER orbitals; DENSITY functionals; ANGIOTENSIN converting enzyme; CARBOXYLATES; LISINOPRIL
- Publication
Journal of the Chinese Chemical Society, 2022, Vol 69, Issue 3, p569
- ISSN
0009-4536
- Publication type
Article
- DOI
10.1002/jccs.202100482