Target SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs

Nayeem, Sk. Md; Sohail, Dr. Ershad Mohammed; Indira, P.; Reddy, M. Srinivasa

doi:10.1080/07391102.2021.1924262

Cited by 3 publications

(1 citation statement)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…COVID-19 composed of a diverse group of viruses and has the ability to infect many different animals including triggering cytokine storm syndrome [9,10]. It is different from the previously reported coronaviruses and this new virus has earnest evidence compared to Middle East respiratory syndrome [11,12]. Many literatures described genomic characteristics, receptor use, and the basic virology of COVID-19, which helped to identify the mortality risk factors.…”

Section: Introductionmentioning

confidence: 99%

In Silico Testing of Some Protected Galactopyranose as SARS-CoV-2 Main Protease Inhibitors

Azad

Islam

Chowdhury

et al. 2022

J. Appl. Sci. Process Eng.

View full text Add to dashboard Cite

An outbreak of novel Coronavirus disease (COVID-19 or 2019-nCoV) due to the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has already demonstrated a fatal death toll all over the world. To cure this viral infection, a number of compounds of different categories have been investigated in silico. Some of the compounds showed better binding energy with COVID-19-related proteins. However, until now there is no appropriate drug except a vaccine. It was found that many antifungal drugs are used for COVID-19 patients in hospitals. Many monosaccharide esters have been reported to have antifungal potential. Thus, in the present study, some protected galactopyranose esters are chosen for molecular docking with SARS-CoV-2 main proteases (PDB id: 7BQY and 6LU7). A docking study revealed that galactopyranose esters 5-8 have very good docking scores (-8.4 to -6.5 kcal/mol) compared to the standard drugs azithromycin, remdesivir, and hydroxychloroquine. To explain such good scores interaction between amino acid residues of proteins and compounds in their docked complexes are calculated and duly discussed in this study.

show abstract

Section: Introductionmentioning

confidence: 99%

In Silico Testing of Some Protected Galactopyranose as SARS-CoV-2 Main Protease Inhibitors

Azad

Islam

Chowdhury

et al. 2022

J. Appl. Sci. Process Eng.

View full text Add to dashboard Cite

show abstract

Insights into the dynamic interactions of RNase a and osmolytes through computational approaches

Ilyas

Poddar

Borkotoky

2023

Journal of Biomolecular Structure and Dynamics

View full text Add to dashboard Cite

In silico analysis reveals inhibitory potential of phytocompounds Taraxerol (Coccinia indica) and Epoxywithanolide-1(Withania coagulans) on α-Amylase : A possible way to control postprandial hyperglycemia-induced endothelial dysfunction and cardiovascular events

Ravi,

Sadhana,

et al. 2024

Preprint

View full text Add to dashboard Cite

Postprandial hyperglycemia (PPG) exacerbates endothelial dysfunction and impairs vascular function in diabetes as well in healthy people. Though there are drugs available to regulate PPG, synthetic drugs' severe gastrointestinal side effects warranted the search for alternative treatments. Recently, some phytochemicals captured the attention because of their inhibitory effects on α-amylase to control diabetes. The aim of this study was to investigate and identify potential alpha-amylase inhibitors in C. indica and W. coagulans. This study also aims to understand one of the possible mechanisms of action of plants for their anti-diabetic activity. A total of 36 phytochemical ligands were subjected for protein-ligand docking analysis. Among the phytochemicals, Taraxerol and Epoxywithanolide-I demonstrated significant binding free energy of -10.2 Kcal/mol and − 11.9 Kcal/mol respectively, which was higher than the reference acarbose with − 8.6 Kcal/mol. These molecules were subjected for Molecular Dynamics Simulation (MDS) analysis with alpha-amylase protein for a duration of 150 ns. Among the three complexes, Taraxerol and Epoxywithanolide-I complexes demonstrates strong potential as inhibitors of the target protein. MDS results were analyzed via Root Mean Square Deviation (RMSD), Fluctuation of Residues, Potential Energy, Radii of Gyration and Solvent Access Surface Area analysis. Taraxerol demonstrated a significantly low potential energy of -1924605.25 Kj/mol, and Epoxywithanolide-I demonstrated − 1964113.3 Kj/mol of potential energy. RMSD plot shows that Epoxywithanolide-I has much higher stability than the other MDS complexes. Drugability and toxicity studies show that the test ligands are demonstrating strong potential as drug like molecules. The results of the study conclude that, Taraxerol of C. indica and Epoxywithanolide-I of W. coagulans are strong inhibitors of alpha-amylase enzyme and that, this is one of the possible mechanisms of action of the plants for their reported anti-diabetic activities. Further in-vitro analysis is in demand to prove the observed results.

show abstract

Target SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs

Cited by 3 publications

References 48 publications

In Silico Testing of Some Protected Galactopyranose as SARS-CoV-2 Main Protease Inhibitors

In Silico Testing of Some Protected Galactopyranose as SARS-CoV-2 Main Protease Inhibitors

Insights into the dynamic interactions of RNase a and osmolytes through computational approaches

In silico analysis reveals inhibitory potential of phytocompounds Taraxerol (Coccinia indica) and Epoxywithanolide-1(Withania coagulans) on α-Amylase : A possible way to control postprandial hyperglycemia-induced endothelial dysfunction and cardiovascular events

Contact Info

Product

Resources

About