Page 12 - Covid 26 July 2021

IIT Gandhinagar contributes in prevalence study of SARS-CoV-2 in communities through wastewater surveillance: A potential approach for estimation of disease burden
Antidrug resistance in the Indian ambient waters of Ahmedabad during the COVID-19 pandemic: An IIT Gandhinagar study
Coalescence of co-infection and antimicrobial resistance with SARS-CoV-2 infection: The blues of post-COVID-19 world
IIT Mandi reveals the structure of a key protein in the COVID-19
virus in the host cell environment
A team of researchers from IIT Mandi, led by Dr Rajanish Giri has elucidated the structure of a key protein in the COVID-19 virus. This helps in understanding its mode of action, its role in the spread and severity of the disease and development of antiviral therapeutics.
The team has experimentally studied the structural conformations of SARS-CoV-2 NSP1 under various conditions – in an organic solvent, membrane mimetic environment, and inside liposomes. Using various analytical techniques and molecular dynamic simulations, the researchers have shown the dynamic changes in the conformation of the IDR of the NSP1, in response to its surroundings, due to hydrophobic and electrostatic interactions between the protein and the environment.
Contact info:
rajanishgiri@iitmandi.ac.in
Website link:
http://www.iitmandi.ac.in/news/articles/files/RG_covid19_NSP1C.pdf
Plant derived active compounds as potential anti SARS-CoV-2
agents, finds an in-silico study by IIT Indore
Plants are a valued potential source of drugs for a variety of diseases and are often considered less toxic to humans. Antiviral compounds that may potentially target SARS-CoV-2 antigenic spike (S) and host proteins – angiotensin-converting enzyme2 (ACE2), and transmembrane serine protease2 (TMPRSS2) – were invested; and 36 phytochemicals were scrutinised from 15 Indian medicinal plants known to be effective against RNA viruses via molecular docking. Besides, the TMPRSS2 structure was modelled and validated using the SWISS- MODEL. Docking was performed using AutoDock Vina and 4.2 followed by visualisation of the docking poses on Pymol version 2.4.0 and Discovery Studio Visualizer. Molecular docking showed that 12 out of 36 active compounds interacted efficiently with S, ACE2, and TMPRSS2 proteins. The ADMET profile generated, using the swissADME and pkCSM server, revealed that these compounds possessed druggable properties. The Amber 12 simulation package was used to carry out energy minimisations and molecular dynamics (MD) simulations. The total simulation time for both S protein – WFA and S protein – WND complexes was 300ns (100ns per replica). A total of 120 structures were extracted from the last 60ns of each MD simulation for further analysis. MM-PBSA and MM-GBSA were employed to assess the binding energy of each ligand and the receptor-binding domain of the viral S-protein. The methods suggested that WND and WFA showed thermodynamically
VOL. IV ISSUE 7
VIGYAN PRASAR 8
COVID-19 SCIENCE & TECHNOLOGY EFFORTS IN INDIA