tetano
Editor, Senior Moderator
Curr Drug Discov Technol
. 2022 Jan 28.
doi: 10.2174/1570163819666220128145724. Online ahead of print.
Structure-Based Drug Design and Development of Novel Synthetic Compounds with Anti-Viral Property against SARS-COV-2
Reshma Tendulkar[SUP] 1 [/SUP], Aasma Chouhan[SUP] 1 [/SUP], Avika Gupta[SUP] 1 [/SUP], Aaliya Chaudhary[SUP] 1 [/SUP], Chandani Dubey[SUP] 1 [/SUP], Sushil Shukla[SUP] 1 [/SUP]
Affiliations
Abstract
• Background : The world is suffering from health and economic devastation due to the Corona Virus Disease-2019 (COVID-19) pandemic. Given the number of people affected and also the death rate, the virus is definitely a serious threat to humanity. By analogy with previous reports on the Severe Acute Respiratory Syndrome (SARS-CoV-2) virus, the novel replication mechanism of the coronavirus is likely well understood. • Objective : The antiviral activity of various compounds of the flavonoid class was checked against SARS-COVID-19 using diverse tools and software. • Method : From the flavonoid compound class, 100 synthetic compounds with potential antiviral activity were selected and improved for screening and induced fit docking, which was reduced to 25 compounds with good docking score and docking energy. In addition to the apparent match of the molecule with the shape of the binding pocket, a full analysis of the non-covalent interactions in the active site was assessed. • Results : Compounds (nol26), (fla37-fl40), (an32), (an39) showed a maximum docking score, which shows essential interactions for a tight bond. Now, all compounds are synthetic with beneficial drug-like properties. • Conclusion : During the docking study, an increased lipophilic interaction of compounds due to the presence of chlorine in (nol26), (fla37-fl40), (an32), (an39) was discovered. (fla37-fla40) can be investigated as lead molecules against SARS-COV-2 in futuristic drug development.
Keywords: Antiviral; Flavonoids; SARS-CoV-2; Structure Based- Drug Design and Development.
. 2022 Jan 28.
doi: 10.2174/1570163819666220128145724. Online ahead of print.
Structure-Based Drug Design and Development of Novel Synthetic Compounds with Anti-Viral Property against SARS-COV-2
Reshma Tendulkar[SUP] 1 [/SUP], Aasma Chouhan[SUP] 1 [/SUP], Avika Gupta[SUP] 1 [/SUP], Aaliya Chaudhary[SUP] 1 [/SUP], Chandani Dubey[SUP] 1 [/SUP], Sushil Shukla[SUP] 1 [/SUP]
Affiliations
- PMID: 35088672
- DOI: 10.2174/1570163819666220128145724
Abstract
• Background : The world is suffering from health and economic devastation due to the Corona Virus Disease-2019 (COVID-19) pandemic. Given the number of people affected and also the death rate, the virus is definitely a serious threat to humanity. By analogy with previous reports on the Severe Acute Respiratory Syndrome (SARS-CoV-2) virus, the novel replication mechanism of the coronavirus is likely well understood. • Objective : The antiviral activity of various compounds of the flavonoid class was checked against SARS-COVID-19 using diverse tools and software. • Method : From the flavonoid compound class, 100 synthetic compounds with potential antiviral activity were selected and improved for screening and induced fit docking, which was reduced to 25 compounds with good docking score and docking energy. In addition to the apparent match of the molecule with the shape of the binding pocket, a full analysis of the non-covalent interactions in the active site was assessed. • Results : Compounds (nol26), (fla37-fl40), (an32), (an39) showed a maximum docking score, which shows essential interactions for a tight bond. Now, all compounds are synthetic with beneficial drug-like properties. • Conclusion : During the docking study, an increased lipophilic interaction of compounds due to the presence of chlorine in (nol26), (fla37-fl40), (an32), (an39) was discovered. (fla37-fla40) can be investigated as lead molecules against SARS-COV-2 in futuristic drug development.
Keywords: Antiviral; Flavonoids; SARS-CoV-2; Structure Based- Drug Design and Development.