[HTML][HTML] A multidisciplinary approach to coronavirus disease (COVID-19)

A Gediz Erturk, A Sahin, E Bati Ay, E Pelit, E Bagdatli… - Molecules, 2021 - mdpi.com
Since December 2019, humanity has faced an important global threat. Many studies have
been published on the origin, structure, and mechanism of action of the SARS-CoV-2 virus …

Hunting the main protease of SARS-CoV-2 by plitidepsin: Molecular docking and temperature-dependent molecular dynamics simulations

VK Vishvakarma, MB Singh, P Jain, K Kumari, P Singh - Amino acids, 2022 - Springer
COVID-19 has shaken all the countries across the globe and researchers are trying to find
promising antiviral to cure the patients suffering from infection and can decrease the death …

Synthesis and modification of noscapine derivatives as promising future anticancer agents

F Nemati, P Salehi - Bioorganic Chemistry, 2024 - Elsevier
Noscapine, a tetrahydroisoquinoline alkaloid, was first isolated from Papaver somniferum
and identified by Rabiquet in 1817. It has been used as an anti-tussive agent since the mid …

Efficient synthesis, antimicrobial and molecular modelling studies of 3-sulfenylated oxindole linked 1, 2, 3-triazole hybrids

V Kumar, K Lal, A Kumar, RK Tittal, MB Singh… - Research on Chemical …, 2023 - Springer
A novel series of 3-sulfenylated oxindole linked 1, 2, 3-triazole hybrids from 3-sulfenylated
oxindoles bearing a terminal alkyne was efficiently synthesized. After establishing the …

Interactions between main protease of SARS-CoV-2 and testosterone or progesterone using computational approach

VK Vishvakarma, S Pal, P Singh, I Bahadur - Journal of molecular structure, 2022 - Elsevier
SARS-CoV-2 is drastically spread across the globe in a short period of time and affects the
lives of billions. There is a need to find the promising drugs like candidates against the …

Investigate oxoazolidine-2, 4-dione based eutectic mixture via DFT calculations and SAR

APS Raman, P Jain, A Kumar, J Tomar… - Journal of the Indian …, 2022 - Elsevier
In this work, DFT calculations for the designed eutectic mixtures (EMs) using oxoazolidine 2,
4-dione (OZD) and zinc chloride (ZnCl2) are done. The interaction between the hydrogen …

An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

A Kumar, K Kumari, APS Raman, P Jain… - Journal of Physical …, 2022 - Wiley Online Library
Since December 2019, the humanity is in trouble due to the huge infection of SARS‐CoV‐2
and caused COVID‐19, named by WHO. Therefore, researchers and health care …

Investigate the significance of DES to enhance the solubility of noscapine: DFT calculations, MD simulations, and experimental approach

MB Singh, A Prajapat, P Jain, A Kumar, P Singh… - Ionics, 2024 - Springer
In the present work, investigation of the choline chloride-urea base deep eutectic solvents
(DES) in various solvents has been performed to explore the change in interaction between …

An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine

S Yadav, S Sewariya, R Chandra… - Journal of Physical …, 2023 - Wiley Online Library
Noscapine has anti‐cancerous properties as it ceases cell division at metaphase stage. It is
popular for it's anti‐antitussive properties. Various derivatives of noscapine have significant …

[HTML][HTML] In silico evaluation of binding of 2-deoxy-D-glucose with Mpro of nCoV to Combat COVID-19

APS Raman, K Kumari, P Jain, VK Vishvakarma… - Pharmaceutics, 2022 - mdpi.com
COVID-19 has threatened the existence of humanity andthis infection occurs due to SARS-
CoV-2 or novel coronavirus, was first reported in Wuhan, China. Therefore, there is a need …