A molecular docking study of potential inhibitors and repurposed drugs against SARS-CoV-2 main protease enzyme

Ercan, Selami; Çınar, Ercan

doi:10.1016/j.jics.2021.100041

Cited by 14 publications

(11 citation statements)

References 42 publications

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“…The binding energy, number of hydrogen bond interactions, inhibition constant and interacting amino acid residues were summarized in Table 5 . The binding energy of the synthesized chalcone compound EBDN is −7.25 Kcal/mol [39] , [40] , [41] , [42] , [43] , [44] , [45] . The EBDN has shown strong four hydrogen bond (H-bond) interaction with targeted SARS-CoV-2 main protease (6yb7).…”

Section: Resultsmentioning

confidence: 99%

“…Since it's unveiling at the end of December 2019, SARS-CoV-2 has remained to spread chop-chop throughout the world. Despite the fact that the number of deaths caused by COVID-19 is rapidly increasing, an effective drug treatment other than vaccines has yet to be developed.The existing literature comprises many investigations on SARS-CoV-2 main protease and its potential inhibitors [39] , [40] , [41] , [42] , [43] , [44] , [45] .…”

Section: Introductionmentioning

confidence: 99%

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(2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one single crystal: Synthesis, growth, crystal structure, spectral characterization, biological evaluation and binding interactions with SARS-CoV-2 main protease

Afsar¹,

Jonathan²,

Revathi³

et al. 2021

Journal of Molecular Structure

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

(2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one single crystal: Synthesis, growth, crystal structure, spectral characterization, biological evaluation and binding interactions with SARS-CoV-2 main protease

Afsar¹,

Jonathan²,

Revathi³

et al. 2021

Journal of Molecular Structure

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“…Similarly, several in silico molecular modelling and preclinical studies have also suggested the plausibility of the above mentioned antiviral compounds to control and prevent the replication and transcription of SARS-CoV-2 [35] . However, those studies have reported different compounds as the top ranked compounds against RdRp [21] , [36] , [37] , [38] . Identifying potential drug candidates that have promising clinical efficacy to combat and cure the disease is the highest priority to keep this public health threat at bay.…”

Section: Introductionmentioning

confidence: 99%

Repurposing of potential antiviral drugs against RNA-dependent RNA polymerase of SARS-CoV-2 by computational approach

Gangadharan

Ambrose²,

Rajajagadeesan³

et al. 2022

Journal of Infection and Public Health

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“…ESTROGEN ALPHA RECEPTOR [12], ALPHA GLUCOSIDASE [13], HMG COA [14], 5COX [15], SAR COV-2 [16] using an In silico molecular docking analysis with AutoDock Vina software and also an investigation on the enzymes binding sites using Discovery Studio Version 3.5.…”

Section: Introductionmentioning

confidence: 99%

Molecular Docking Strategy for Multi-Target Inhibitor Discovery of Selected Plant Constituents in Bauhinia Acuminata

Kudumula¹

2022

Ankara Universitesi Eczacilik Fakultesi Dergisi

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Objective: Traditional medicine is often considered to be a kind of complementary or alternative medicine (CAM) nowadays. Therefore, documenting and identifying the herbs that are effective in treating various diseases is vital for future disease control programs. This study aims to perform a molecular docking analysis of the thirteen plant components in Bauhinia acuminata against the target proteins in lung cancer (PDB IDs: 2ITY) , breast cancer (1A52), diabetes (3L4U), obesity (IT02), inflammation (5COX) and corona viral infections (6VYO).Material and Method: All the plant components used for the present study were retrieved from the plant Bauhinia acuminata and were evaluated for their biological activity results using molinspiration. Further insilico docking analysis was performed using AutoDock Vina software and the binding interactions were visualized using Discovery studio program.Result and Discussion: The docking scores and analysis of the interactions of the plant components with targets suggest that all the selected plant components showed excellent binding to the chosen targets when compared to that of the standard drugs. As a result of the docking process on 6 different targets, the selected plant components like Quercetin, Beta-sitosterol, and Rheagenine were observed to show good binding energy values against all the 5 targets except 6VYO as shown in (Table 9). These results can further pave the way for getting better insights in identifying and designing potential lead candidates.

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A molecular docking study of potential inhibitors and repurposed drugs against SARS-CoV-2 main protease enzyme

Cited by 14 publications

References 42 publications

(2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one single crystal: Synthesis, growth, crystal structure, spectral characterization, biological evaluation and binding interactions with SARS-CoV-2 main protease

(2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one single crystal: Synthesis, growth, crystal structure, spectral characterization, biological evaluation and binding interactions with SARS-CoV-2 main protease

Repurposing of potential antiviral drugs against RNA-dependent RNA polymerase of SARS-CoV-2 by computational approach

Molecular Docking Strategy for Multi-Target Inhibitor Discovery of Selected Plant Constituents in Bauhinia Acuminata

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