- Tytuł:
- Study of molecular docking to detect antihypertensive phytochemicals of Oxalis corniculata Linn. against angiotensin converting enzyme
- Autorzy:
-
Mondal, Satinath
Talukdar, Partha
Mondal, Tarit Kumar - Powiązania:
- https://bibliotekanauki.pl/articles/1162851.pdf
- Data publikacji:
- 2018
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
Angiotensin-converting enzyme
Antihypertensive phytochemicals
Molecular docking and interaction
Oxalis corniculata
Receptor-ligand binding - Opis:
- The locally available medicinal plant, Oxalis corniculata Linn. is a common weed and used by villagers to prevent several diseases. The objective of the present study was to detect receptor-ligand binding energy and interaction through molecular docking for phytocompounds established in O. corniculata against angiotensin converting enzyme (ACE) (PDB ID: 1O86). Molecular docking was performed by using PyRx (Version 0.8) for the structure-based virtual screening and visualized the interaction in the MGL tool (Version 1.5.6). Among 16 phytochemicals and 4 antihypertensive synthetic drugs, highest binding energy value (Kcal/mol) was obtained in Apigenin (-8.9) compared to other four drugs such as Lisinopril (-7.7), Temocapril (-7.6), Enalapril (-7.5) and Captopril (-5.7). The binding interaction of target protein with this phytocompound found binding at active site may be showed as competitive inhibitor. In conclusion, phytoligand Apigenin can be a suitable lead compound for antihypertensive agent and an alternative of synthetic drug as per binding energy value and molecular interaction. It is suggesting further pharmacological and toxicological assay with this phytoligand after extraction from O. corniculata to validate the present results of computational screening.
- Źródło:
-
World Scientific News; 2018, 110; 42-55
2392-2192 - Pojawia się w:
- World Scientific News
- Dostawca treści:
- Biblioteka Nauki
Artykuł