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1.
EuropePMC; 2020.
Preprint in English | EuropePMC | ID: ppcovidwho-317117

ABSTRACT

COVID-19 pandemic has now expanded over 213 nations across the world. To date, there is no specific medication available for SARS CoV-2 infection. The main protease (M pro ) of SARS CoV-2 plays a crucial role in viral replication and transcription and thereby considered as an attractive drug target for the inhibition of COVID-19,. Natural compounds are widely recognised as valuabe source of antiviral drugs due to their structural diversity and safety. In the current study, we have screened twenty natural compounds having antiviral properties to discover the potential inhibitor molecules against M pro of COVID-19. Systematic molecular docking analysis was conducted using AuroDock 4.2 to determine the binding affinities and interactions between natural compounds and the M pro . Out of twenty molecules, four natural metabolites namely, amentoflavone, guggulsterone, puerarin, and piperine were found to have strong interaction with M pro of COVID-19 based on the docking analysis. These selected natural compounds were further validated using combination of molecular dynamic simulations and molecular mechanic/generalized/Born/Poisson-Boltzmann surface area (MM/G/P/BSA) free energy calculations. During MD simulations, all four natural compounds bound to M pro on 50ns and MM/G/P/BSA free energy calculations showed that all four shortlisted ligands have stable and favourable energies causing strong binding with binding site of M pro protein. These four natural compounds have passed the Absorption, Distribution, Metabolism, and Excretion (ADME) property as well as Lipinski’s rule of five. Our promising findings based on in-silico studies warrant further clinical trials in order to use these natural compounds as potential inhibitors of M pro protein of COVID.

2.
J Family Med Prim Care ; 9(4): 1792-1794, 2020 Apr.
Article in English | MEDLINE | ID: covidwho-646712

ABSTRACT

With declaration of 2019 novel coronavirus disease (COVID-19) as a pandemic on 11 March 2020 by World Health Organization, India came to alert for its being at next potential risk. It reached alert Level 2, i.e. local transmission for virus spread in early March 2020 and soon thereafter alert Level 3, i.e. community transmission. With on-going rise in COVID-19 cases in country, Government of India (GoI) has been taking multiple intense measures in coordination with the state governments, such as urban lockdown, active airport screening, quarantining, aggressive calls for 'work from home', public awareness, and active case detection with contact tracing in most places. Feedback from other countries exhibits COVID-19 transmission levels to have shown within country variations. With two-third of Indian population living in rural areas, present editorial hypothesizes that if India enters Level 3, rural hinterland would also be at risk importation (at least Level 1). Hence, we have to call for stringent containment on rural-urban and inter-state fringes. This along with other on-going measures can result in flattening curve and also in staggering 'lockdowns', and thus, helping sustain national economy.

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