Synthesis, characterization: Spectral and theoretical, molecular docking and in vitro studies of copper complexes with HIV RT enzyme

2019 ◽  
Vol 1197 ◽  
pp. 154-163 ◽  
Author(s):  
A.A. Shanty ◽  
K.G. Raghu ◽  
P.V. Mohanan
Keyword(s):  
Molecular Docking ◽  
Copper Complexes ◽  
In Vitro Studies ◽  
Hiv Rt

scholarly journals Network pharmacology-based analysis for unraveling potential cancer-related molecular targets of Egyptian propolis phytoconstituents accompanied with molecular docking and in vitro studies

RSC Advances ◽  
2021 ◽  
Vol 11 (19) ◽  
pp. 11610-11626
Author(s):  
Reham S. Ibrahim ◽  
Alaa A. El-Banna
Keyword(s):  
Molecular Docking ◽  
Cancer Treatment ◽  
Mechanism Of Action ◽  
Molecular Targets ◽  
Integrated Approach ◽  
In Vitro Studies ◽  
Network Pharmacology ◽  
Multi Level ◽  
Potential Cancer

Multi-level mechanism of action of propolis constituents in cancer treatment using an integrated approach of network pharmacology-based analysis, molecular docking and in vitro cytotoxicity testing.

In vitro studies on the interaction between human serum albumin and fosfomycin disodium salt, an antibiotic drug by multi-spectroscopic and molecular docking methods

2014 ◽  
Vol 41 (4) ◽  
pp. 2377-2387 ◽  
Author(s):  
Manjunath D. Meti ◽  
Kirthi S. Byadagi ◽  
Sharanappa T. Nandibewoor ◽  
Shrinivas D. Joshi ◽  
Uttam A. More ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Disodium Salt ◽  
In Vitro Studies ◽  
Antibiotic Drug

Molecular docking simulation and in vitro studies on estrogenic activities of flavonoids from leaves of Carya cathayensis Sarg

Steroids ◽  
2020 ◽  
Vol 163 ◽  
pp. 108726
Author(s):  
Jing-Jing Lu ◽  
Fang-Mei Zhou ◽  
Xu-Jiao Hu ◽  
Jing-Jing Fang ◽  
Cai-Xia Liu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Simulation ◽  
In Vitro Studies ◽  
Molecular Docking Simulation ◽  
Carya Cathayensis ◽  
Carya Cathayensis Sarg

Molecular docking prediction and in vitro studies elucidate anti-cancer activity of phytoestrogens

Life Sciences ◽  
2017 ◽  
Vol 185 ◽  
pp. 73-84 ◽  
Author(s):  
Shreelekha Dutta ◽  
Prashant S. Kharkar ◽  
Niteshkumar U. Sahu ◽  
Aparna Khanna
Keyword(s):  
Molecular Docking ◽  
In Vitro Studies ◽  
Anti Cancer ◽  
Cancer Activity

scholarly journals Synthesis, anti-tubercular evaluation and molecular docking studies of Nitrogen-rich piperazine-pyrimidine-pyrazole Hybrid Motifs

2022 ◽  
Vol 11 (1) ◽  
pp. 95-104
Author(s):  
Bhavinkumar Vavaiya ◽  
Shivani Patel ◽  
Vrajlal Pansuriya ◽  
Vanita Marvaniya ◽  
Popatbhai Patel
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
In Vitro Studies ◽  
Coupling Reactions ◽  
Efficient Synthesis ◽  
Docking Score ◽  
Methylene Group

A convenient and efficient synthesis of a series of ethyl-1-(6-(4-substitutedacetylatedpiperazin-1-yl)pyrimidin-4-yl)-5-amino-1H-pyrazole-4-carboxylate (8a-8j) has been developed by five steps which include activation of a methylene group, hydrazinolysis, cyclisation and chloro-amine coupling reactions. Moreover, our proposed mechanism was confirmed in this study demonstrating that ethyl 5-amino-1-(6-chloropyrimidin-4-yl)-1H-pyrazole-4-carboxylate is the key intermediate to fulfill the desired outcomes. In silico and in vitro studies were carried out to identify the active agents among the developed adducts against mycobacterium tuberculosis (PDB ID:4TRO). Compound 8a (Docking Score: -26.81 and MIC: 1.6 ug/mL) was found to be the most potent among the synthesized molecules. All the synthesized compounds showed acceptable drug-like properties which make them suitable for further lead modification using in silico design approaches.

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