Crystal structure, DFT, molecular docking and dynamics simulation studies of 4,4-dimethoxychalcone

In the current study, the compound 4,4-dimethoxychalcone (DMC) was structurally studied and analyzed by in silico approach against Mpro to investigate its inhibitory potential. The molecular structure of the compound was confirmed by the single crystal X-ray diffraction studies. The crystal structure packing is characterized by various hydrogen bonds, C-H…π and π…π stacking. Intermolecular interactions are quantified by Hirshfeld surface analysis and the electronic structure was optimized by DFT calculations;results are in agreement with the experimental studies. Further, DMC was virtually screened against SARS-CoV-2 main protease (PDB-ID: 6LU7) using molecular docking, and molecular dynamics (MD) simulations to identify its inhibitory potential. A significant binding affinity exists between DMC and Mpro with a-6.00 kcal/mol binding energy. A MD simulation of 30ns was carried out;the results predict DMC possessing strong binding affinity and hydrogen-bonding interactions within the active site during the simulation period. Therefore, based on the results of the current investigation, it can be inferred that a DMC molecule may be able to inhibit Mpro of COVID-19. © 2023 by the authors;licensee Growing Science, Canada.

COVID-19 and preventive strategy

In December 2019, an unprecedented outbreak of the novel coronavirus disease 2019 (COVID-19), an infectious disease caused by the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) began to spread internationally, now impacting more than 293,750,692 patients with 5,454,131 deaths globally as of January 5, 2022. COVID-19 is highly pathogenic and contagious which has caused a large-scale epidemic impacting more deaths than the severe acute respiratory syndrome (SARS) epidemic in 2002-2003 or the Middle East respiratory syndrome (MERS) epidemic in 2012-2013. Although COVID-19 symptoms are mild in most people, in those with pre-existing comorbidities there is an increased risk of progression to severe disease and death. In an attempt to mitigate this pandemic, urgent public health measures including quarantining exposed individuals and social distancing have been implemented in most states, while some states have even started the process of re-opening after considering both the economic and public health consequences of social distancing measures. While prevention is crucial, both novel agents and medications already in use with other indications are being investigated in clinical trials for patients with COVID-19. The collaboration between healthcare providers, health systems, patients, private sectors, and local and national governments is needed to protect both healthcare providers and patients to ultimately overcome this pandemic. The purpose of this review is to summarize the peer-reviewed and preprint literature on the epidemiology, transmission, clinical presentation, and available therapies as well as to propose a preventive strategy to overcome the present global pandemic.