scholarly journals Docking studies and molecular dynamics simulation of triazole benzene sulfonamide derivatives with human carbonic anhydrase IX inhibition activity

RSC Advances ◽  
2021 ◽  
Vol 11 (60) ◽  
pp. 38079-38093
Author(s):  
Gopinath P. ◽  
Kathiravan M. K.
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbonic Anhydrase ◽  
Docking Studies ◽  
Carbonic Anhydrase Ix ◽  
Dynamics Simulation ◽  
Inhibition Activity ◽  
Human Carbonic Anhydrase

Compound 27 as best theoritical lead interacting with the residues of hCA IX enzyme.

Docking and Molecular Dynamic Simulation of Temozolomide with Carbonic Anhydrase XIII

2020 ◽  
Vol 5 (4) ◽  
pp. 332-339
Author(s):  
R. Meenashi ◽  
K. Selvaraju ◽  
P. Jayalakshmi ◽  
P.V. Nidhin ◽  
A. David Stephen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbonic Anhydrase ◽  
Dynamic Simulation ◽  
Alkylating Agent ◽  
Docking Studies ◽  
Dynamics Simulation ◽  
Cancer Treatments ◽  
The Stability ◽  
Protein Environment

The effect of inhibition of temozolomide, an alkylating agent widely used in cancer treatments, with carbonic anhydrase XIII protein was investigated using docking studies. The stability of temozolomide in the protein environment was assessed and analyzed by molecular dynamics simulation. The topological and charge density variations of temozolomide were studied in detail to perceive the primary insight of the pharmaceutical actions.

Atomic Crystal and Molecular Dynamics Simulation Structures of Human Carbonic Anhydrase II:  Insights into the Proton Transfer Mechanism†,‡

Biochemistry ◽  
2007 ◽  
Vol 46 (11) ◽  
pp. 2930-2937 ◽  
Author(s):  
S. Zoë Fisher ◽  
C. Mark Maupin ◽  
Monika Budayova-Spano ◽  
Lakshmanan Govindasamy ◽  
Chingkuang Tu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbonic Anhydrase ◽  
Proton Transfer ◽  
Transfer Mechanism ◽  
Dynamics Simulation ◽  
Carbonic Anhydrase Ii ◽  
Human Carbonic Anhydrase ◽  
Atomic Crystal

Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives as Anti-Leishmanial Agents

2016 ◽  
Vol 19 (10) ◽  
Author(s):  
Maryam Iman ◽  
Hamid Bakhtiari Kaboutaraki ◽  
Rahim Jafari ◽  
Seyed Ayoub Hosseini ◽  
Abolghasem Moghimi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Docking Studies ◽  
Dynamics Simulation

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.

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