scholarly journals Synthesis, Evaluation of Cytotoxicity and Molecular Docking Studies of the 7-Acetamido Substituted 2-Aryl-5-bromo-3-trifluoroacetylindoles as Potential Inhibitors of Tubulin Polymerization

2018 ◽  
Vol 11 (2) ◽  
pp. 59 ◽  
Author(s):  
Malose Mphahlele ◽  
Nishal Parbhoo
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Tubulin Polymerization ◽  
Molecular Docking Studies ◽  
Potential Inhibitors

scholarly journals MOLECULAR DOCKING STUDIES ON SCREENING AND ASSESSMENT OF SELECTED BIOFLAVONOIDS AS POTENTIAL INHIBITORS OF COVID-19 MAIN PROTEASE

2020 ◽  
pp. 174-178
Author(s):  
SHAILENDRA SANJAY SURYAWANSHI ◽  
POOJA BHAVAKANA JAYANNACHE ◽  
RAJKUMAR SANJAY PATIL ◽  
PALLED MS ◽  
ALEGAON SG
Keyword(s):  
Molecular Docking ◽  
Treatment Options ◽  
Docking Studies ◽  
Binding Energies ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Main Protease ◽  
Potential Inhibitors ◽  
Binding Energy Calculations ◽  
Native Ligand

Objectives: The objective of the study was to screen and assess the selected bioactive bioflavonoids in medicinal plants as potential coronaviruses (CoV) main protease (Mpro) inhibitors using molecular docking studies. Methods: We have investigated several bioflavonoids which include apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin. Nelfinavir and lopinavir were used as standard antiviral drugs for comparison. Mpro was docked with selected compounds using PyRx 0.8 and docking was analyzed by PyRx 0.8 and Biovia Discovery Studio 2019. Results: The binding energies obtained from the docking of 6LU7 with native ligand, nelfinavir, lopinavir, apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin were found to be −7.4, −8.3, −8.0, −7.8, −7.3, −7, −7.4, −7.6, −7.8, −6.9, and −9 kcal/mol, respectively. Conclusion: From the binding energy calculations, we can conclude that nelfinavir and lopinavir may represent potential treatment options and apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin found to possess the best inhibitors of CoV disease-19 main protease.

Synthesis, biological evaluation, and molecular docking studies of novel chalcone oxime derivatives as potential tubulin polymerization inhibitors

RSC Advances ◽  
2014 ◽  
Vol 4 (61) ◽  
pp. 32263-32275 ◽  
Author(s):  
Yan-Ting Wang ◽  
Ya-Juan Qin ◽  
Ya-Liang Zhang ◽  
Yu-Jing Li ◽  
Bing Rao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Cell ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Tubulin Polymerization ◽  
Molecular Docking Studies ◽  
Oxime Derivatives ◽  
Tubulin Polymerization Inhibitors

Compounds of novel chalcone oxime derivatives containing different substituent groups were designed, synthesized and evaluated for the inhibitory activity against tubulin polymerization and cancer cell inhibitory activity.

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