Ethnomedicinal values of Boerhaavia diffusa L. as a panacea against multiple human ailments: a state of art review

S Das, PK Singh, S Ameeruddin… - Frontiers in …, 2023 - frontiersin.org
Ethnopharmacological relevance: Therapeutic botanicals (plants and derivatives) are in use
since antiquity for various health ailments. The ethnic community is the repository of the …

Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach

S Rathod, K Shinde, J Porlekar, P Choudhari… - ACS …, 2022 - ACS Publications
Over the centuries, cancer has been considered one of the significant health threats. It holds
the position in the list of deadliest diseases over the globe. In women, breast cancer is the …

[HTML][HTML] Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET …

RK Mohapatra, A Mahal, A Ansari, M Kumar… - Journal of Biosafety and …, 2023 - Elsevier
The mpox (previously monkeypox) outbreak in more than 100 non-endemic countries in
2022 posed a serious global health concern. Mpox is emerging as a global public health …

Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

A Abdullah, P Biswas, M Sahabuddin… - Journal of …, 2023 - Wiley Online Library
Diabetes mellitus is a chronic hormonal and metabolic disorder in which our body cannot
generate necessary insulin or does not act in response to it, accordingly, ensuing in …

Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach

S Rathod, P Chavan, D Mahuli, S Rochlani… - Journal of Molecular …, 2023 - Springer
Cases of drug-resistant tuberculosis (TB) have increased worldwide in the last few years,
and it is a major threat to global TB control strategies and the human population …

Exploring α, β-unsaturated carbonyl compounds against bacterial efflux pumps via computational approach

S Dey, S Rathod, K Gumphalwad, N Yadav… - Journal of …, 2023 - Taylor & Francis
Antibiotic resistance has become a pressing global health crisis, with bacterial infections
increasingly difficult to treat due to the emergence of multidrug resistance. This study aims to …

Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases

O Yadav, M Kumar, H Mittal, K Yadav… - Frontiers in …, 2022 - frontiersin.org
Recent years have witnessed a growing interest in the biological activity of metal complexes
of α-aminophosphonates. Here for the first time, a detailed DFT study on five α …

[HTML][HTML] Molecular dynamic and bioinformatic studies of metformin-induced ACE2 phosphorylation in the presence of different SARS-CoV-2 S protein mutations

AA El-Arabey, M Abdalla, AR Abd-Allah… - Saudi Journal of …, 2023 - Elsevier
The SARS-CoV-2 infection activates host kinases and causes high phosphorylation in both
the host and the virus. There were around 70 phosphorylation sites found in SARS-CoV-2 …

DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes

M Ahmed, SS Malhotra, O Yadav, Monika… - Journal of Molecular …, 2024 - Springer
Context In this study, we have investigated the structure, reactivity, bonding, and electronic
transitions of DPA and PDTC along with their Ni-Zn complexes using DFT/TD-DFT methods …

Chemical and spectroscopic characterization of (Artemisinin/Querctin/Zinc) novel mixed ligand complex with assessment of its potent high antiviral activity against …

SM El-Megharbel, SH Qahl, B Albogami, RZ Hamza - PeerJ, 2024 - peerj.com
Abstract A novel Artemisinin/Quercetin/Zinc (Art/Q/Zn) mixed ligand complex was
synthesized, tested for its antiviral activity against coronavirus (SARS-CoV-2), and …