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 …

Identification of potential biogenic chalcones against antibiotic resistant efflux pump (AcrB) via computational study

S Rathod, S Dey, S Pawar, R Dhavale… - Journal of …, 2024 - Taylor & Francis
The cases of bacterial multidrug resistance are increasing every year and becoming a
serious concern for human health. Multidrug efflux pumps are key players in the formation of …

Identification of hits as anti-obesity agents against human pancreatic lipase via docking, drug-likeness, in-silico ADME(T), pharmacophore, DFT, molecular dynamics …

S Choudhari, SK Patil, S Rathod - Journal of Biomolecular …, 2023 - Taylor & Francis
Obesity, characterized by excessive fat accumulation, is a major health concern. Inhibition of
human pancreatic lipase, an enzyme involved in fat digestion, offers a potential strategy for …

Identification of potential hits against fungal lysine deacetylase Rpd3 via molecular docking, molecular dynamics simulation, DFT, in-silico ADMET and drug-likeness …

S Rathod, D Bhande, S Pawar, K Gumphalwad… - Chemistry Africa, 2024 - Springer
Fungal histone deacetylases (HDACs) are enzymes known for their crucial role in gene
expression regulation through histone deacetylation, leading to chromatin compaction and …

Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic …

N Lohitha, PH Kumar, S Sarveswari, S Rathod… - ACS …, 2024 - ACS Publications
A series of novel 24 phenylhydrazono phenoxyquinoline derivatives were synthesized with
moderate to excellent yield and screened for their efficacy against the α-amylase enzyme …

High-throughput computational screening for identification of potential hits against bacterial Acriflavine resistance protein B (AcrB) efflux pump

S Rathod, S Dey, P Choudhari, D Mahuli… - Journal of …, 2024 - Taylor & Francis
Antibiotic resistance is a pressing global health challenge, driven in part by the remarkable
efflux capabilities of efflux pump in AcrB (Acriflavine Resistance Protein B) protein in Gram …

[HTML][HTML] Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches

S Dash, E Rathi, A Kumar, K Chawla, SG Kini - Scientific Reports, 2024 - nature.com
Abstract Decaprenylphosphoryl-β-D-ribose-2′-epimerase (DprE1), a crucial enzyme in the
process of arabinogalactan and lipoarabinomannan biosynthesis, has become the target of …

Exploring binding potential of two new indole alkaloids from Nauclea officinalis against third and fourth generation EGFR: druglikeness, in silico ADMET, docking …

S Rathod, S Shinde, P Choudhari… - Natural Product …, 2024 - Taylor & Francis
This study investigates the anti-cancer potential of recently discovered indole alkaloids from
Nauclea Officinalis against third and fourth-generation EGFR mutations using computational …

[HTML][HTML] Novel sulphonamide-azaheterocycle conjugates and their anti-cancer, anti-inflammatory, anti-diabetic, anti-angiogenesis activity and molecular docking …

P Patil, N Nerlekar, S Rathod, P Mhaldar, T Najm… - Results in …, 2024 - Elsevier
The present study reports the synthesis of sulphonamide-azaheterocycle conjugates (3 aj)
and evaluates its in vitro anticancer activity against breast cancer cell line (MCF-7) and liver …

[PDF][PDF] IN SILICO EXPLORATION OF BERBERINE AS A POTENTIAL WOUND HEALING AGENT VIA NETWORK PHARMACOLOGY, MOLECULAR DOCKING, AND …

R SACHDEO, C KHANWELKAR, A SHETE - Int J App Pharm, 2024 - academia.edu
Objective: Wound healing remains a complex biological process crucial for tissue repair and
homeostasis. Our goal in this paper is to focus on the application of advanced computational …