Degnbarnett4438

Sarma.The outbreak of coronavirus disease (COVID-19) caused by a novel RNA virus emerged at the end of 2019. Most of the patient's symptoms are mild to moderate, and influenza, acute respiratory distress syndrome (ARDS) and multi-organ failure are common. The disease is mild to moderate in most patients and is reported in many cases such as pneumonia, ARDS and multi-organ dysfunction. This study's objective is to evaluate 25 natural compounds from Citrus limon (CL) used by comprehensive molecular docking, density functional theory (DFT) and molecular dynamics analysis against SARS-CoV-2 main protease (Mpro). Among all the experimental compounds, diosmetin has shown the best docking values against the Mpro of SARS-CoV-2 compared to the standard antiviral drug. In DFT calculations, the order associated with biochemical reactivity is as follows eriodictoyl > quercetin > spinacetin > diosmetin > luteolin > apigenin, whereas the regions of oxygen and hydrogen atoms from the selected isolated compounds are appropriate for electrophilic and nucleophilic attacks, respectively. Also, HOMO-LUMO and global descriptors values indicated a promising result of these compounds. Moreover, a molecular dynamics simulation study revealed the stable conformation and binding pattern in a stimulating environment of natural compounds CL. Considering molecular docking, simulation, and DFT analysis of the selected compounds, notably eriodictoyl, quercetin, and diosmetin showed good potential against SARS-CoV-2 Mpro. Our in silico study revealed promising antiviral activity, which may be considered a potential key factor or a therapeutic target for COVID-19.Communicated by Ramaswamy H. Sarma.Natural halogenated phenolic compounds are unique bioactive structures which share features and physicochemical properties with thyroid hormones, who are essential regulators of neurological development and metabolism processes. Also, these structures can be used as natural antioxidants to minimize the diseases related to oxidative stress. In this work, the binding affinity of 32 natural and synthetic halogenated bisphenols were investigated on thyroid hormone receptor-β (THR-β) using the molecular docking, MM/GBSA, molecular dynamics, and a rigorous three-layer ONIOM ((M06-2X/6-31G*PM6AMBER) calculation. The desirable potency is observed for binding of selected compounds to THR-β. The Met313, Asn331, and His435 are the main interacting residues in the binding cavity which involved in the hydrogen and halogen bond interactions with the ligands. The most potent candidate on binding to the active site of THR-β is presented with respect to the results of mentioned calculations. Moreover, the antioxidant activity of compounds has been investigated using the quantum mechanical calculations. The electrostatic potential surfaces illustrate well the antioxidant capacity of compounds. The halogen substituents increase the antioxidant activity of the most stable conformers. The position and number of OH groups are crucial factors which affect the activity, whereas two adjacent hydroxyl groups enhance the antioxidant activity of selected compounds.Communicated by Ramaswamy H. Sarma.Melanoma is a type of skin cancer. read more Numerous genes and their proteins are strongly associated with melanoma susceptibility. This study aims to use an in silico method to identify genetic variants in the melanoma susceptibility gene. The COSMIC database was queried for genes and cross-referenced with three environment-gene interaction databases (EGP, SeattleSNPs and CTD) to identify shared genes. The majority of approved skin melanoma drugs were found to act on the protein serine/threonine-protein kinase (B-RAF) encoded by the BRAF gene, which was also present in all three referenced databases. Comprehensive computational analysis was performed to predict deleterious genetic variants associated with skin melanoma, and the nsSNPs G469V and G469E were prioritized based on their predicted deleterious effects. Molecular dynamic simulation analysis of the B-RAF protein mutants G469V and G469E reveals that variations in the amino acid conformation at the drug binding site result in inconsistency in drug interaction. Additionally, this analysis showed that the G469V and G469E mutants have lower binding energy for dabrafenib than the wild type. The population with the highest frequency of each deleterious and pathogenic variant has been determined. The study's findings would support the development of more effective treatment strategies for skin melanoma. Communicated by Ramaswamy H. Sarma.The effect of in ovo feeding of different levels of vitamins C and E on egg hatchability, immune response, growth and carcass traits of broiler chickens were investigated. A total of 672 fertilized eggs were assigned to one of eight experimental groups having three replicates with 28 eggs as follows (1) negative control (not injected); (2) positive control (injected with 0.2 mL deionized water); (3) vitamin C at 1 mg; (4) vitamin C at 3 mg; (5) vitamin C at 6 mg; (6) vitamin E at 0.5 IU; (7) vitamin E at 0.75 IU; and (8) vitamin E at 1.0 IU. At the end of incubation, the number of chicks hatched, and their individual body weight were recorded. Among hatched birds, a total of 240 mixed chicks were randomly selected (30 subject per group equally shared in three pen floors). Chicks were vaccinated against Avian Influenza, Gumboro, Bronchitis, and Newcastle disease virus. Performance parameters were weekly evaluated until 42 days of age. At days 28 and 42, broiler serum and spleen and Bursa of Fabricius relative weight were assessed as well as on day 42 the carcass traits. From results, in ovo injection with 3 mg of vitamin C or 0.75 IU of vitamin E, increased significantly (p  less then  .05) the embryos hatchability when compared to the negative control. However, body weight at hatch and growth performance parameters showed no differences among treatments. Similarly, in ovo concentrations of vitamins C or E showed no differences on carcass traits, immunity-related organs weight or immune response for anti-Newcastle disease hemagglutination-inhibition and total immunoglobulins against sheep red blood cells (SRBC) when compared to the control groups. Based on findings, it can be concluded that in ovo feeding vitamins E and C supported positively chicken embryos hatchability demonstrating the key-role as antioxidant agents; however, further studies are currently being evaluated.