Identification of potential inhibitors for LLM of Staphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy …

R Kumari, V Dalal - Journal of Biomolecular Structure and …, 2022 - Taylor & Francis
Staphylococcus aureus causes various life-threatening diseases in humans and developed
resistance to several antibiotics. Lipophilic membrane (LLM) protein regulates bacterial lysis …

Structure-Based Identification of Potential Drugs Against FmtA of Staphylococcus aureus: Virtual Screening, Molecular Dynamics, MM-GBSA, and QM/MM

V Dalal, P Dhankhar, V Singh, V Singh… - The protein journal, 2021 - Springer
Staphylococcus aureus is resistant to β-lactam antibiotics and causes several skin diseases
to life-threatening diseases. FmtA is found to be one of the main factors involved in …

Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system

R Kumari, P Dhankhar, V Dalal - Journal of Molecular Graphics and …, 2021 - Elsevier
In humans, transthyretin (hTTR) is a plasma protein act as a transporter of thyroxine (T4) in
the blood. Polychlorinated biphenyls (PCBs) are used in coolants, transformers, plasticizers …

In-silico screening and identification of potential inhibitors against 2Cys peroxiredoxin of Candidatus Liberibacter asiaticus

DN Gupta, V Dalal, BK Savita, P Dhankhar… - Journal of …, 2022 - Taylor & Francis
Huanglongbing (HLB) is a worldwide citrus plant disease-related to non-culturable and
fastidious α-proteobacteria Candidatus Liberibacter asiaticus (CLas). In CLas, Peroxiredoxin …

Engineered zinc oxide-based nanotherapeutics boost systemic antibacterial efficacy against phloem-restricted diseases

M Soliman, B Lee, A Ozcan, TB Rawal… - Environmental …, 2022 - pubs.rsc.org
Delivering active ingredients with high antibacterial efficacy at infected sites in plants is
essential to reach global goals for food security and sustainable agriculture productivity …

A molecular docking and dynamic approach to screen inhibitors against ZnuA1 of Candidatus Liberibacter asiaticus

G Saini, V Dalal, DN Gupta, N Sharma… - Molecular …, 2021 - Taylor & Francis
Huanglongbing is the most destructive disease of citrus worldwide caused by Candidatus
Liberibacter asiaticus (CLas). Present control and management could not remove the …

Computational investigation of potent inhibitors against YsxC: structure-based pharmacophore modeling, molecular docking, molecular dynamics, and binding free …

R Kumari, R Rathi, SR Pathak… - Journal of Biomolecular …, 2023 - Taylor & Francis
In S. aureus, ribosome biogenesis GTP-binding (YsxC), a GTPase interacts with 50S subunit
and 30S subunit of ribosome, and β'subunit of RNA polymerase and played an important …

Novel insights into the metal binding ability of ZinT periplasmic protein from Escherichia coli and Salmonella enterica

D Bellotti, M Rowińska-Żyrek, M Remelli - Dalton Transactions, 2020 - pubs.rsc.org
The ZinT mediated Zn (II) uptake is one of the major differences in the metabolism of human
and bacterial cells that can be challenged when looking for possible highly selective metal …

A new lysine biosynthetic enzyme from a bacterial endosymbiont shaped by genetic drift and genome reduction

JM Gilkes, RA Frampton, AJ Board, AO Hudson… - Protein …, 2024 - Wiley Online Library
The effect of population bottlenecks and genome reduction on enzyme function is poorly
understood. Candidatus Liberibacter solanacearum is a bacterium with a reduced genome …

Molecular modeling and dynamics simulation of alcohol dehydrogenase enzyme from high efficacy cellulosic ethanol-producing yeast mutant strain Pichia …

N Bisht, V Dalal, L Tewari - Journal of Biomolecular Structure and …, 2022 - Taylor & Francis
One of the major constraints limiting the use of abundantly available lignocellulosic biomass
as potential feedstock for alcohol industry is the lack of C6/C5 co-sugar fermenting yeast …