Large scale peptide screening against main protease of SARS CoV-2.

The COVID-19 pandemic has been a public health emergency, with deadly forms constantly emerging around the world, highlighting the dire need for highly effective antiviral therapeutics. Peptide therapeutics show significant potential for this viral disease due to their efficiency, safety, and specificity. Here, two thousand seven hundred eight antibacterial peptides were screened computationally targeting the Main protease (Mpro) of SARS CoV-2. Six top-ranked peptides according to their binding scores, binding pose were investigated by molecular dynamics to explore the interaction and binding behavior of peptide-Mpro complexes. The structural and energetic characteristics of Mpro-DRAMP01760 and Mpro-DRAMP01808 complexes fluctuated less during a 250 ns MD simulation. In addition, three peptides (DRAMP01760, DRAMP01808, and DRAMP01342) bind strongly to Mpro protein, according to the free energy landscape and principal component analysis. Peptide helicity and secondary structure analysis are in agreement with our findings. Interaction analysis of protein-peptide complexes demonstrated that Mpro's residue CYS145, HIS41, PRO168, GLU166, GLN189, ASN142, MET49, and THR26 play significant contributions in peptide-protein attachment. Binding free energy analysis (MM-PBSA) demonstrated the energy profile of interacting residues of Mpro in peptide-Mpro complexes. To summarize, the peptides DRAMP01808 and DRAMP01760 may be highly Mpro specific, resulting disruption in a viral replication and transcription. The results of this research are expected to assist future research toward the development of antiviral peptide-based therapeutics for Covid-19 treatment.

A Comprehensive Study to Unleash the Putative Inhibitors of Serotype2 of Dengue Virus: Insights from an In Silico Structure-Based Drug Discovery.

Dengue fever is a mosquito-borne disease that claims the lives of millions of people around the world. A number of factors like disease's non-specific symptoms, increased viral mutation, growing antiviral drug resistance due to reduced susceptibility, unavailability of an effective vaccine for dengue, weak immunity against the virus, and many more are involved. Dengue belongs to the Flaviviridae family of viruses. The two species of the vector transmitting dengue are Aedes aegypti and Aedes albopictus, with the former one being dominant. Serotypes 2 of dengue fever are spread to the human body and cause severe illness. Recently, dengue has imposed an aggressive effect synergistically with the COVID-19 pandemic. As a result, we concentrated our efforts on finding a potential therapeutic. For this, we chose natural compounds to fight dengue fever, which is currently regarded as successful among many drug therapies. Following this, we started the in silico experiment with 922 plant extracts as lead compounds to fight serotype 2. In this study, we used SwissADME for analyzing ligand drug-likeness, pkCSM for designing an ADMET profile, Autodock vina 4.2 and Swissdock tools for molecular docking, and finally Desmond for molecular dynamics simulation. Ultimately 45 were found effective against the 2'O methyltransferase protein of serotype 2. CHEMBL376820 was found as possible therapeutic candidates for inhibiting methyltransferase protein in this thorough analysis. Nevertheless, more in vitro and in vivo research are required to substantiate their potential therapeutic efficacy.

Integrated Nutritional Supports for Diabetic Patients During COVID-19 Infection: A Comprehensive Review.

BACKGROUND: Diabetes mellitus is an endocrine metabolic disorder, which affects the major organs in human and comorbid with others. Besides, diabetic patients are more prone to various infectious diseases as well as COVID-19 sporadic infection which is a high risk for patients with diabetes mellitus. To combat these infections and comorbid situations, an integrated balanced nutritional supportive could help in maintaining sound health and increase immunity for prevention and management of such type of viral infections. OBJECTIVES: While information regarding nutritional supports in COVID-19 pandemic in diabetic patients is not available, this review aimed to accumulate the evidence from previous publications where studied about nutrition-based supports or interventions for viral diseases with special emphasis on respiratory infections. METHODS: For reviewing, searches are done for getting journal articles into Google Scholar, Pub Med/Medline, Database of Open Access Journal and Science Direct for relevant data and information. RESULTS: Integrated nutritional supports of both macronutrients and micronutrients guidelines, including home-based physical exercise schedule, is summarized in this comprehensive review for possible prevention and management of diabetic patients in COVID-19 infections. The immuneboosting benefits of some vitamins, trace elements, nutraceuticals and probiotics in viral infections of diabetic patients are also included. CONCLUSION: There is an urgent need for a healthy diet and integrated nutritional supports with home-based physical activities for diabetic patients during the self-isolation period of COVID-19 Infection.