Click reaction inspired synthesis, antimicrobial evaluation and in silico docking of some pyrrole-chalcone linked 1, 2, 3-triazole hybrids

M Yadav, K Lal, A Kumar, P Singh… - Journal of Molecular …, 2023 - Elsevier
The discovery of small organic molecules as new antimicrobial agents is a promising
strategy for encountering the problem of multidrug-resistant microbial strains. In an attempt …

An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations

MB Singh, P Jain, J Tomar, V Kumar, I Bahadur… - Journal of the Indian …, 2022 - Elsevier
In the present work, we have designed three molecules, acyclovir (A), ganciclovir (G) and
derivative of hydroxymethyl derivative of ganciclovir (CH 2 OH of G, that is D) and …

In vitro antifungal activity, cytotoxicity and binding analysis of imidazolium based ionic liquids with fluconazole: DFT and spectroscopic study

Y Kumar, FA Wani, S Ahmedi, A Shamsi… - Journal of Molecular …, 2024 - Elsevier
Fungal infections represent a significant challenge in various living organisms, including
humans, animals, and plants. Fungi are versatile organisms capable of thriving in diverse …

Binding study of antibacterial drug ciprofloxacin with imidazolium-based ionic liquids having different halide anions: A spectroscopic and density functional theory …

A Siddiquee, Z Parray, A Anand, S Tasneem… - ACS …, 2023 - ACS Publications
Herein, we have shown the interaction of an antibiotic drug ciprofloxacin (CIP) with three
surface-active ionic liquids (ILs), having the same cation and different anions, namely, 1 …

DFT calculations, molecular docking and SAR investigation for the formation of eutectic mixture using thiourea and salicylic acid

APS Raman, MB Singh, M Chaudhary, I Bahdur… - Journal of Molecular …, 2022 - Elsevier
The eutectic mixture is a mixture of two or more components and freezes congruently and
helpful for many applications. In this work, we have designed the eutectic mixture using …

Impact of functional group positioning in the anion of ionic liquids on aqueous solubility: a study through DFT calculations

M Aslam, MB Singh, P Singh, G Pandey, A Kumar… - Ionics, 2024 - Springer
Noscapine is one of the leading antitussive drugs available but it also faces the huge task of
solubility. Ionic liquids are found to have high water solubility and stability. The authors have …

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 …

Investigate the designing of eutectic mixture using DFT computation and evaluate their biological potency using molecular docking

APS Raman, S Pal, P Singh, A Kumar, P Jain… - Journal of Molecular …, 2023 - Elsevier
Researchers are exploring the eutectic mixture because of their obvious great potential in
various disciplines. Herein, authors have presented the DFT calculations, molecular docking …

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 …

A biophysical approach to study the impact of muscle relaxant drug tizanidine on stability and activity of serum albumins

R Patel, B Singh, A Sharma, FA Wani… - Journal of Molecular …, 2023 - Wiley Online Library
The binding affinity of a drug with carrier proteins plays a major role in the distribution and
administration of the drug within the body. Tizanidine (TND) is a muscle relaxant having …