A5035721780- Computational Drug Discovery Methods
- Ferroptosis and cancer prognosis
- Pharmacogenetics and Drug Metabolism
- Bioinformatics and Genomic Networks
- Cancer therapeutics and mechanisms
- Reproductive tract infections research
- Ubiquitin and proteasome pathways
- SARS-CoV-2 and COVID-19 Research
- Galectins and Cancer Biology
- Nonlinear Optical Materials Research
- Antibiotic Resistance in Bacteria
- Phytochemistry and Biological Activities
- Cancer, Lipids, and Metabolism
- Biochemical effects in animals
- Cholinesterase and Neurodegenerative Diseases
- Nitrogen and Sulfur Effects on Brassica
- Advanced Chemical Physics Studies
- Neuroblastoma Research and Treatments
- Extracellular vesicles in disease
- Enzyme Structure and Function
- Pancreatic and Hepatic Oncology Research
- Cancer, Hypoxia, and Metabolism
- Genetics, Bioinformatics, and Biomedical Research
- Renal and related cancers
- Biological Research and Disease Studies
Vellore Institute of Technology University
2021-2024
Solvation energy, defined as the Gibbs energy change accompanying transfer of a molecule or an atom from vacuum to solution, plays crucial role in understanding molecular interactions. In this study, we explore interaction prontosil, important sulfa drug and first developed antibiotic capable combating gram-positive cocci bacteria with two common solvents, methanol water. To investigate these interactions, employed DFT/M06-2X/cc-pVDZ level theory for geometry optimization each system....
Parkinson's disease (PD) has been designated as one of the priority neurodegenerative disorders worldwide. Although diagnostic biomarkers have identified, early onset detection and targeted therapy are still limited. An integrated systems structural biology approach were adopted to identify therapeutic targets for PD. From a set 49 PD associated genes, densely connected interactome was constructed. Based on centrality indices, degree interaction functional enrichments, LRRK2, PARK2, PARK7,...
Abstract Background Altered tumor microenvironment (TME) is characterized in clear cell renal carcinoma (ccRCC) as a result of the heterogeneity observed TME. Modulations TME have shown metastasis promotion; hence, identifying TME‐based biomarkers can be critical for theranostics application. Methods Here, we performed an integrated systems biology approach utilizing differential gene expression, network metrics and clinical samples cohorts to prioritize major deregulated genes their...
Clinical carbapenemase-positive Pseudomonas aeruginosa strains showing pan-β-lactam resistance had stabilizing mutations in penicillin-binding protein-3. Cefiderocol however showed efficacy with low MIC-values due to multi-target specificity.
Abstract Prostate adenocarcinoma (PRAD) is the second leading cause of death in men and key factor that attributes to severity higher mortality rates tumor's ability promote osteoblastic metastases (OM). Currently, no blood‐based biomarkers are present bridges crosstalk between PRAD OM progression. Conversely, circulatory microRNAs (miRNAs) gaining interest among scientific community for its potential as markers cancer detection. Using computational pipeline, this study screened...
Abstract Gel‐forming mucin MUC5B is significantly deregulated in lung adenocarcinoma (LUAD), however, its role tumor progression not yet clearly understood. Here, we used an integrated computational‐pipeline‐initiated with gene expression analysis followed by network, functional‐enrichment, O‐linked glycosylation analyses, mutational profiling, and immune cell infiltration estimation to functionally characterize LUAD. Thereafter, clinical biomarker validation was supported the overall...
Abstract Fibroblast activating protein (FAP) is a cell surface marker of cancer-associated fibroblasts with distinct pro-tumorigenic role. The present study analyzed the pan-cancer expression; and clinical mutational profiles FAP coding gene. Molecular dynamics simulation (MDS) deciphered backbone energetics FAP. Virtual screening subsequent pharmacokinetic-profiling (PK) filtered lead molecules, which were subjected to molecular docking. MDS projected stable trajectory for protein, as...
Host-directed therapies (HDTs) resolve excessive inflammation during tuberculosis (TB) disease, which leads to irreversible lung tissue damage. The peptide-based nanostructures possess intrinsic anti-inflammatory and antioxidant properties among HDTs. Native carnosine, a natural dipeptide with superior self-organization functionalities, was chosen for nanoformulation. In the present work, multiscale self-assembly approaches of carnosine were developed using solvent-mediated process...