2019-Novel Coronavirus (2019-nCOV), enclosed large genome positive-sense RNA virus characterized by crown-like spikes that protrude from their surface, and have a distinctive replication strategy. The 2019-nCOV belongs to the Coronaviridae family, principally consists of virulent pathogens showing zoonotic property, has emerged as a pandemic outbreak with high mortality and high morbidity rate around the globe and no therapeutic vaccine or drugs against 2019-nCoV are discovered till now. In this study, in silico methods and algorithms were used for sequence, structure analysis and molecular docking on M pro of 2019-nCOV. The co-crystal structure of 2019-nCOV protease, 6LU7 have $99% identity with SARS-CoV protease. The 6LU7 residues, Cys145 and His164 are playing a significant role in replication and are essential for the survival of 2019-nCOV. Alongside, 2019-nCOV M pro sequence is non-homologous to human host-pathogen. Complete genome sequence analysis, structural and molecular docking results revealed that Remdesivir is having a better binding affinity with-8.2 kcal/ mol than the rest of protease inhibitors, and peptide. Remdesivir is strongly forming h-bonds with crucial M pro residues, Cys145, and His164. Further, MD simulation analysis also confirmed, that these residues are forming H-bond with Remdesivir during 100 ns simulations run and found stable ($99%) by RMSD and RMSF. Thus, present in silico study at molecular approaches suggest that, Remdesivir is a potent therapeutic inhibitor against 2019-nCoV.

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Owing to the instability of Epigallocatechin Gallate (EGCG), it may undergo auto-oxidation and form oxidised products or dimers. In the present study, we aimed to evaluate the therapeutic effects, including antioxidation and immunomodulatory action, of the Oxidised Epigallocatechin Gallate (O-EGCG) as compared to native EGCG and the action of these compounds on main protease (Mpro) docking against SARS-CoV-2. HCT-116 (Human Colon Cancer) cell lines were used to estimate the total antioxidant capacity and lipid peroxidation levels and pro-inflammatory markers (human IL-6, IL-1β, TNF-α). Further, molecular docking analysis was performed by AutoDock and visualised in Discovery studio. Improved antioxidant capacity of O-EGCG was observed, and there was a significant decrease in the inflammatory markers (IL-1β, IL-6, and TNF-α) when O-EGCG was applied as compared to EGCG. The O-EGCG was shown to be strongly associated with the highest docking score and active site residues of IL-1, IL-6, and TNF- α, as well as the Mpro of SARS-CoV-2, according to in silico approach. The in vitro and in silico analyses indicate an improved therapeutic action of the oxidised form of EGCG. The effective inhibitory action of O-EGCG against SARS-CoV-2 suggests further exploration of the compound against COVID-19 and its efficacy. However, in vivo studies and understanding of the mechanism of action of O-EGCG may yield a better opinion on the use of O-EGCG and future human clinical trials.

Pesticides are synthetic chemical compounds that are toxic and may cause toxicity when exposed in large quantities. The leading site of action of these compounds is the inhibition of acetylcholinesterase. Quantifying the pesticide levels in the human body can help understand and study pesticide exposure in humans. The study aimed to develop and validate a rapid and accurate liquid chromatography–tandem mass spectrometry method for the quantitative determination of pesticide concentration in human blood samples. The analytes were separated using an Agilent Stable Bond C18 column and a mobile phase containing 10 mM ammonium formate in water and acetonitrile. The limits of detection and quantitation from the developed method were 0.023–0.161  and 0.072–0.487 ng/mL, respectively, while the recoveries from the spiked blood samples were 78.01–104.36%. The intraday and interday accuracies and precision were 40–105% and 0.5–13 RSD% and 40–113% and 3–14 RSD%, respectively. Linear regression was obtained at a value of > 0.9921, indicating the method to be accurate and precise. Validation was further performed on pesticide exposure and control blood samples effectively. The developed method can be employed to estimate the levels of exposure in blood samples since the method has been found to be accurate and reliable under the European standard guidelines.