Screening of camphene as a potential inhibitor targeting SARSCoV- 2 various structural and functional mutants: Through reverse docking approach
Journal Title: Environmental Health Engineering and Management Journal - Year 2023, Vol 10, Issue 2
Abstract
Background: SARS-CoV was first identified in 2003 but SARS-CoV-2, which gained its recognition again in 2019 as COVID-19, has been a crucial threat worldwide and has caused more death rates than the SARS-CoV but till now no confined treatments are available. The present study aimed to investigate the efficacy of camphene against various structural and functional mutants of SARS-CoV-2 using reverse docking protocol. Methods: To investigate the efficacy of camphene as a potential antiviral drug against COVID-19, against of all possible target proteins in SARS-CoV-2, which could lead to a new platform for drug discovery. Reverse pharmacology (Reverse docking) approach was performed, which involved docking of camphene and 20 structural and non-structural proteins (NSPs) of SARS-CoV-2 performed using maestro 12.8 of Schrödinger. Results: The results were evaluated since the minimum binding energy obtained after docking and camphene was effective against most of the proteins responsible for SARS-CoV-2, but camphene showed greater efficacy against the main protease (protease 9), which is main functional protein of SARS-CoV-2. Hence, the study proves that camphene can be a good drug candidate for different mutants of SARS-CoV-2. Conclusion: Protease 9, which is the main functional protein of SARS-CoV-2, expressed the best binding affinity with camphene having the minimum binding energy (-5.616). Hence, it is concluded that camphene could be the drug contender against protease 9 as it is a more potent target in SARSCoV- 2. This could be a major finding, as camphene is related to camphor, which is already very beneficial against many respiratory problems.
Authors and Affiliations
Mahendra Kumar Savita, Neha Bora, Ruby Singh , Prachi Srivastava
Keywords
Related Articles
- EP ID EP718078
- DOI 10.34172/EHEM.2023.14
- Views 59
- Downloads 0
Magnetic nano-biocomposite CuFe2O4@methylcellulose (MC) prepared as a new nano-photocatalyst for degradation of ciprofloxacin from aqueous solution
Background: Antibiotics such as ciprofloxacin (CIP) are even more important in bacterial resistance, even at low concentrations. The aim of this research was to synthesize CuFe2O4@methylcellulose (MC) as a new nano-photo...
Applying analytic hierarchy process method for quantitative assessment of environmental health factors in hospitals using existing quality checklists: A modeling and field study
Background: Since there are various factors with different importance that determine environmental health status of hospitals, judging and prioritizing the required corrective actions using the current qualitative checkl...
Autotrophic denitrification of synthetic nitrate-contaminated groundwater in up-flow fixed-bed bioreactor by pumice as porous media
Background: Increasing nitrate concentrations in groundwater resources is considered a common environmental and public health problem worldwide. In this research, an autotrophic up-flow bioreactor with pumice as media wa...
Optimizing bioethanol production from cassava peels through agitation timing variation in separate hydrolysis and co-fermentation
Background: This study assessed the effect of various agitation timings on bioethanol production from cassava peels (CP) using separate hydrolysis and co-fermentation (SHCF) technique. Methods: The milled CP was divide...
Effects of operational parameters on methyl tert-butyl ether removal by permeable reactive barrier from polluted waters
Background: Recalcitrant organics remediation from water resources continues to be a significant environmental problem and there is a continued effort to demonstrate practicable and economical treatment options for pol...