Molecular docking and simulation studies of phytocompounds derived from Centella asiatica and Andrographis paniculata against hexokinase II as mitocan agents

Mitochondrion ◽  
2021 ◽  
Author(s):  
Geeta Swargiary ◽  
Shalini Mani
Keyword(s):  
Molecular Docking ◽  
Centella Asiatica ◽  
Andrographis Paniculata ◽  
Simulation Studies ◽  
Hexokinase Ii

Synthesis, Molecular Docking and Dynamics Simulation Studies of New 7-oxycoumarin Derivatives as Potential Antioxidant Agents

2018 ◽  
Vol 18 (18) ◽  
pp. 1572-1587
Author(s):  
Nehad A. Abdel Latif ◽  
Rasha Z. Batran ◽  
Salwa F. Mohamed ◽  
Mohammed A. Khedr ◽  
Mohamed I. Kobeasy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Antioxidant Agents ◽  
Molecular Docking And Dynamics

Molecular Docking and Dynamic Simulation Studies of Terpenoids of I. wightii (Bentham) H. Hara against Acetylcholinesterase and Histone Deacetylase3 Receptors

2018 ◽  
Vol 14 (3) ◽  
pp. 234-245 ◽  
Author(s):  
Madhusudhanan Gogul Ramnath ◽  
Ramaraj Thirugnanasampandan ◽  
Nagarajan NagaSundaram ◽  
Gunasekaran Bhuvaneswari
Keyword(s):  
Molecular Docking ◽  
Dynamic Simulation ◽  
Simulation Studies

scholarly journals Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor

2021 ◽  
Vol 22 (7) ◽  
pp. 3595
Author(s):  
Md Afjalus Afjalus Siraj ◽  
Md. Sajjadur Rahman ◽  
Ghee T. Tan ◽  
Veronique Seidel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Binding Affinity ◽  
Docking Studies ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Cannabinoid Type 1 Receptor ◽  
Docking Approach

A molecular docking approach was employed to evaluate the binding affinity of six triterpenes, namely epifriedelanol, friedelin, α-amyrin, α-amyrin acetate, β-amyrin acetate, and bauerenyl acetate, towards the cannabinoid type 1 receptor (CB1). Molecular docking studies showed that friedelin, α-amyrin, and epifriedelanol had the strongest binding affinity towards CB1. Molecular dynamics simulation studies revealed that friedelin and α-amyrin engaged in stable non-bonding interactions by binding to a pocket close to the active site on the surface of the CB1 target protein. The studied triterpenes showed a good capacity to penetrate the blood–brain barrier. These results help to provide some evidence to justify, at least in part, the previously reported antinociceptive and sedative properties of Vernonia patula.

In vitro modulatory effects of Andrographis paniculata, Centella asiatica and Orthosiphon stamineus on cytochrome P450 2C19 (CYP2C19)

2011 ◽  
Vol 133 (2) ◽  
pp. 881-887 ◽  
Author(s):  
Yan Pan ◽  
Badrul Amini Abd-Rashid ◽  
Zakiah Ismail ◽  
Rusli Ismail ◽  
Joon Wah Mak ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Centella Asiatica ◽  
Andrographis Paniculata ◽  
Orthosiphon Stamineus ◽  
Cytochrome P450 2C19
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