scholarly journals In Silico Molecular Docking Analysis for Repurposing Approved Antiviral Drugs against SARS-CoV-2 Main Protease

2021 ◽  
pp. 101032
Author(s):  
Ibrahim Khater ◽  
Aaya Nassar
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antiviral Drugs ◽  
Docking Analysis ◽  
Main Protease ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

scholarly journals In –silico molecular docking analysis of prodigiosin and cycloprodigiosin as COX-2 inhibitors

SpringerPlus ◽  
2013 ◽  
Vol 2 (1) ◽  
Author(s):  
Pabba Shiva Krishna ◽  
Kompally Vani ◽  
Metuku Ram Prasad ◽  
Burra Samatha ◽  
Nidadavolu Shesha Venkata Sathya Si Bindu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Analysis ◽  
Cox 2 ◽  
In Silico Molecular Docking ◽  
Cox 2 Inhibitors ◽  
Molecular Docking Analysis

scholarly journals Synthesis, in silico molecular docking analysis, pharmacokinetic properties and evaluation of antibacterial and antioxidant activities of fluoroquinolines

BMC Chemistry ◽  
2022 ◽  
Vol 16 (1) ◽  
Author(s):  
Mona Fekadu ◽  
Digafie Zeleke ◽  
Bayan Abdi ◽  
Anuradha Guttula ◽  
Rajalakshmanan Eswaramoorthy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antioxidant Activities ◽  
Biological Activities ◽  
Dna Gyrase ◽  
Topoisomerase Iiα ◽  
Docking Analysis ◽  
E Coli ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

Abstract Background Quinolines have demonstrated various biological activities such as antimalarial, antibacterial and anticancer. Hence, compounds with such scaffold have been used as lead in drug development. This project is, therefore, aimed to synthesis and evaluates some biological activities of quinoline analogs. Methods 2-Chloro-7-fluoroquinoline-3-carbaldehydes were synthesized by the application of Vilsmeier–Haack reaction. The chlorine in the fluoroquinoline-3-carbaldehyde was replaced with various nucleophiles. The aldehyde functional group was also converted to carboxylic acid and imine groups using oxidizing agent and various amines, respectively. The structures of the compounds synthesized were characterized by spectroscopic methods. Disc diffusion and DPPH assays were used to evaluate the antibacterial and antioxidant activities, respectively. The in silico molecular docking analysis of the synthesized compounds were done using AutoDock Vina against E. coli DNA Gyrase B and human topoisomerase IIα. The drug likeness properties were assessed using SwissADME and PreADMET. Results Nine novel quinoline derivatives were synthesized in good yields. The in vitro antibacterial activity of the synthesized compounds was beyond 9.3 mm inhibition zone (IZ). Compounds 4, 5, 6, 7, 8, 10, 15, and 16 exhibited activity against E. coli, P. aeruginosa, S. aureus and S. pyogenes with IZ ranging from 7.3 ± 0.67 to 15.3 ± 0.33 mm at 200 μg/mL. Compound 9 displayed IZ against three of the bacterial strains except S. aureus. The IC50 for the radical scavenging activity of the synthesized compounds were from 5.31 to 16.71 μg/mL. The binding affinities of the synthesized compounds were from − 6.1 to − 7.2 kcal/mol against E. coli DNA gyrase B and − 6.8 to − 7.4 kcal/mol against human topoisomerase IIα. All of the synthesized compounds obeyed Lipinski’s rule of five without violation. Conclusion Compounds 4, 5, 6, 7, 8, 10, 15, and 16 displayed activity against Gram positive and Gram negative bacterial strains indicating that these compounds might be used as broad spectrum bactericidal activity. Compound 8 (13.6 ± 0.22 mm) showed better IZ against P. aeruginosa compared with ciprofloxacin (10.0 ± 0.45 mm) demonstrating the potential of this compound as antibacterial agent against this strain. Compounds 5, 6, 7, 8, 9 and 10 showed comparable binding affinities in their in silico molecular docking analysis against E. coli DNA gyrase B. All of the synthesized compounds also obeyed Lipinski’s rule of five without violation which suggests these compounds as antibacterial agents for further study. Compounds 7 and 8 were proved to be a very potent radical scavenger with IC50 values of 5.31 and 5.41 μg/mL, respectively. Compound 5, 6, 8, 10 and 16 had comparable binding affinity against human topoisomerase IIα suggesting these compounds as a possible candidate for anticancer drugs.

Synthesis, physicochemical characterization and structural studies of new Schiff base ligand and its metal (II) complexes: In silico molecular docking analysis, antimicrobial activity and cytotoxicity

2018 ◽  
Vol 32 (12) ◽  
pp. e4538 ◽  
Author(s):  
Chandrasekhar Vidya Rani ◽  
Mookkandi Palsamy Kesavan ◽  
Gujuluva Gangatharan Vinoth Kumar ◽  
Moses Joshua Daniel Jeyaraj ◽  
Jegathalaprathaban Rajesh ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Schiff Base ◽  
Molecular Docking ◽  
Schiff Base Ligand ◽  
In Silico ◽  
Physicochemical Characterization ◽  
Structural Studies ◽  
Docking Analysis ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

Crystallographic Structure and in Silico Molecular Docking Analysis of 2-Cyclohexylidene-Hydrazine-Carbothiomide

2021 ◽  
Vol 66 (7) ◽  
pp. 1306-1310
Author(s):  
Mulveer Singh ◽  
Sumati Anthal ◽  
Ravikumar Chandrasekaran ◽  
Saminathan Murugavel ◽  
Sandeep S. Sankpal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Crystallographic Structure ◽  
Docking Analysis ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis
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