ABSTRACT
In this work, an analysis has been done to describe the molecular structure, spectroscopic, reduced density gradient, topological properties, atomic charges, Lipinski rule, Natural bond orbital analysis, docking and molecular dynamics simulation of the potent antiviral drug EIDD-2801 in the effective treatment against COVID-19. Intramolecular charge distribution is well understood by three schemes such as AIM, Mulliken and NBO analysis and non-covalent interactions have been understood through reduced density gradient. Topological properties, such as charge density and Laplacian of charge density along with the electron localization function, make it easy to obtain comprehensive information about bond strengths and critical points. The details obtained from the calculation of global reactivity descriptors and Lipinski rule are useful for understanding the nature of molecular reactivity and site selectivity. Electrostatic potentials help to identify potential electrophilic and nucleophilic sites for interaction between EIDD-2801 and target proteins. The molecular docking combined with molecular dynamic simulation studies enables us to get better picture about the ligand-protein interaction.Copyright © 2023 Indian Chemical Society
ABSTRACT
RATIONALE: Coronavirus disease 2019 (COVID-19), which is caused by the SARS-CoV-2, has been affecting the world since the end of 2019. Turkey is severely affected with the first case being reported on March 11th 2020. Several studies suggest an association between air pollution and the spread of the infection, and that ambient particulate matters (PM) can present a potential, as virus carriers. The aim of the present study was to investigate the presence of SARS-CoV-2 RNA on ambient PM. METHODS: Ambient PM samples in various size ranges were collected from 13 sites including urban, urban background locations and hospital gardens in 10 cities including Istanbul, Ankara, Izmir, Zonguldak, Tekirdag, Eskisehir, Bolu, Bursa, Konya, and Antalya across Turkey, between 13th of May and 14th of June, 2020. The nucleocapsid (N) 1 gene and RNA dependent RNA polymerase (RdRP) gene expressions were analyzed in PM samples for the presence of SARS-CoV-2 by applying quantitative real time-polymerase chain reaction (qRT-PCR) and three dimensional (3D)-digital PCR methods. RESULTS: A total of 155 daily samples (Total Suspended Particulate [TSP], n=80;PM2.5, n=33;PM2.5-10, n=23;PM10, n=19;and 6 size segregated, n=48) were collected using various samplers in the each city. According to RT-PCR and 3D-RT-PCR analysis, dual RdRP and N1 gene positivity were detected in 20 of the samples (9.8 %). The highest percentage of virus detection on PM samples was from hospital gardens in Tekirda Zonguldak, and Istanbul, especially in PM2.5 mode. Samples collected from two urban sites, Ankara and Eskisehir, were also positive. CONCLUSIONS: These findings suggest that SARS-CoV-2 may be transported by ambient particles, especially at sites close to the infection hot-spots such as hospital gardens. Whether this has an impact on the spread of the virus infection remains to be determined.