Electrical conductances of tetraalkylammonium iodides, R4NI (R = pentyl to heptyl) have been measured at 298.15 K in low-permittivity mixtures of 1,4-dioxane (ε = 2.21) and tetrahydrofuran (ε = 7.58). Minima in the conductometric curves (Λ versus √c) were observed for electrolyte concentrations dependent upon both the electrolyte and the binary solvent mixture. The conductance data have been analyzed by the Fuoss−Kraus theory of triple ions. A numerical evaluation of ion-pair and triple-ion formation constants (K
P
and K
T
) was made, and the results have been discussed in terms of a molecular scale model.
Background:
Recently novel corona virus disease, COVID-19 caused the outbreak situation of global public
health. In this pandemic situation, all the people lives of 212 Countries and Territories have been affected due to partial or
complete lockdown and also as a result of mandatory isolations or quarantines. This is due to the non-availability of any secure vaccine.
Objective:
The present study helps us to identify and screen best phytochemicals as potent inhibitors against COVID-19.
Methods:
In this paper we choose two standard drugs namely hamamelitannin and rosmarinic acid as a probable inhibitor of
pandemic COVID-19 receptor as compared to antimalarial drug hydroxychloroquine, anti-viral drug remdesivir and also
baricitinib. This study was done by taking into consideration of molecular docking study, performed with Auto Dock 4.0
(AD4.0). All chemical structures were optimized with Avogadro suite by applying MMFF94 force field and also hamamelitannin, rosmarinic acid were optimized using Gaussian G16 suite of UB3LYP/6-311++G(d,p) basis set. Protein-ligand interaction was visualized by PyMOL software.
Results and Discussion:
This work has provided an insightful understanding of protein-ligand interaction of hamamelitannin and rosmarinic acid showing comparable binding energies than that of clinically applying probable COVID-19 inhibitors hydroxychloroquine (an anti-malarial drug) and remdesivir (an anti-viral drug).
Conclusions:
We will expect that if its anti-SARS-CoV-2 activity is validated in human clinical trials, these two drugs may
be developed as an effective antiviral therapeutics towards infected patients in this outbreak and pandemic situation of
COVID-19.
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