A5020496528- SARS-CoV-2 and COVID-19 Research
- Computational Drug Discovery Methods
- Vibrio bacteria research studies
- Hormonal Regulation and Hypertension
- Diet and metabolism studies
- RNA and protein synthesis mechanisms
- Enzyme Structure and Function
- Protein Structure and Dynamics
- Crystallization and Solubility Studies
- Bacterial Genetics and Biotechnology
- Cancer therapeutics and mechanisms
- X-ray Diffraction in Crystallography
- Toxin Mechanisms and Immunotoxins
- Eicosanoids and Hypertension Pharmacology
- Cancer, Lipids, and Metabolism
- Complementary and Alternative Medicine Studies
- Drug-Induced Hepatotoxicity and Protection
- Lipid Membrane Structure and Behavior
- COVID-19 Clinical Research Studies
- Iron Metabolism and Disorders
- Plant Virus Research Studies
- Metal complexes synthesis and properties
- Medicinal Plants and Bioactive Compounds
- biodegradable polymer synthesis and properties
- Herbal Medicine Research Studies
University of Delhi
2015-2025
Rutgers, The State University of New Jersey
2020-2024
Management and Science University
2024
Ambedkar University Delhi
2020-2023
St Xavier’s College
2013-2023
Adamas University
2023
Université de Strasbourg
2022
Institut de génétique et de biologie moléculaire et cellulaire
2022
Centre National de la Recherche Scientifique
2022
University of Kalyani
2022
Our interest is in the generation of "lead" molecules early-stage drug design. Leads are small (ligands) that can bind to a part pre-specified target and also satisfy multiple physico-chemical constraints. We propose using techniques developed Inductive Logic Programming (ILP) identify logical specification feasible molecules; then this construct program uses large language model (LLM) generate new molecules. ensure constructed correct, sense every molecule generated by according...
The main protease (Mpro or 3CLpro nsp5) of SARS-CoV-2 is crucial to the life cycle and pathogenesis SARS-CoV-2, making it an attractive drug target develop antivirals. This study employed virtual screening a few phytochemicals, resultant best compound, Scopoletin, was further investigated by FRET-based enzymatic assay, revealing experimental IC50 15.75 µM. impact Scopoletin on Mpro biophysical MD simulation studies. Fluorescence spectroscopy identified strong binding constant 3.17 × 104 M⁻1...
Microglia plays an essential role in regulating brain-specific immunity. Upregulation of microglia-specific proteins, such as ionized Ca+2 binding adaptor-1 (IBA1), colony-stimulating factor 1 receptor (CSF1R), cluster differentiation 40 ligand (CD40L), and purinergic P2Y12 (P2RY12) is central driving neuroinflammation-mediated neurodegeneration poses them potential targets for drug discovery. Few studies have shown seaweed's anti-inflammatory neuroprotective effects, indicating their the...
SARS-CoV-2, a human coronavirus, is the causative agent of COVID-19 pandemic. Its genome translated into two large polyproteins subsequently cleaved by viral papain-like protease and main (Mpro). Polyprotein processing essential yet incompletely understood. We studied Mpro-mediated nsp7-11 polyprotein, whose mature products include cofactors replicase, identified order cleavages. Integrative modeling based on mass spectrometry (including hydrogen-deuterium exchange cross-linking) x-ray...
Coronavirus (CoV) nonstructural proteins (nsps) assemble to form the replication-transcription complex (RTC) responsible for viral RNA synthesis. nsp7 and nsp8 are important cofactors of RTC, as they interact regulate activity RNA-dependent polymerase other nsps. To date, no structure full-length SARS-CoV-2 nsp7:nsp8 has been published. The current understanding this is based on structures from truncated constructs, with missing electron densities, or related CoV species where share upward...
COVID-19 patients have shown overexpressed serum levels of several pro-inflammatory cytokines, leading to a high mortality rate due numerous complications. Also, previous studies demonstrated that the metronidazole (MTZ) administration reduced cytokines and improved treatment outcomes for inflammatory disorders. However, effect mechanism action MTZ on not been studied yet. Thus, current study aimed identify anti-cytokine therapeutics with cytokine storm. The interaction key was investigated...
COVID-19, for which no confirmed therapeutic agents are available, has claimed over 48,14,000 lives globally. A feasible and quicker method to resolve this problem may be 'drug repositioning'. We investigated selected FDA WHO-EML approved drugs based on their previously promising potential as antivirals, antibacterials or antifungals. These were docked onto the nsp12 protein, reigns RNA-dependent RNA polymerase activity of SARS-CoV-2, a key target coronaviruses. Docked complexes reevaluated...
Bacterial enhancer-binding proteins (bEBPs) oligomerize through AAA+ domains and use ATP hydrolysis-driven energy to isomerize the RNA polymerase-σ54 complex during transcriptional initiation. Here, we describe first structure of central domain flagellar regulatory protein FlrC (FlrCC), a bEBP that controls synthesis in Vibrio cholerae. Our results showed FlrCC forms heptamer both nucleotide (Nt)-free -bound states without ATP-dependent subunit remodeling. Unlike bEBPs such as NtrC1 or PspF,...
One major obstacle in designing a successful therapeutic regimen to combat COVID-19 pandemic is the frequent occurrence of mutations SARS-CoV-2 resulting patient variations. Out four structural proteins namely, spike, envelope, nucleocapsid and membrane, envelope protein governs virus pathogenicity induction acute-respiratory-distress-syndrome which cause death patients. These effects are facilitated by viroporin (ion-channel) like activities protein. Our current work reports metagenomic...
Mn<sup>II</sup>(purpurin)<sub>2</sub>crystal structure done from PXRD is the second report on hydroxy-9,10-anthraquinone with a 3d-transition metal. DNA binding of complex better and ROS generation less than purpurin. Complex maintains biological activity
Vibrio cholerae contains multiple copies of chemotaxis response regulator (VcCheY1–VcCheY4) whose functions are elusive yet. Although previous studies suggested that only VcCheY3 directly switches the flagellar rotation, involvement VcCheY4 in could not be ruled out. None these studies, however, focused on structure, mechanism activation or molecular basis FliM binding VcCheYs. From crystal structures Ca2+ and Mg2+ bound we proposed presence a conformational barrier composed hydrophobic...
COVID-19, for which no confirmed therapeutic agents are available, has claimed over 48,14,000 lives globally. A feasible and quicker method to resolve this problem may be ‘drug repositioning’. We investigated selected FDA WHO-EML approved drugs based on their previously promising potential as antivirals, antibacterials or antifungals. These were docked onto the nsp12 protein, reigns RNA-dependent RNA polymerase activity of SARS-CoV-2, a key target coronaviruses. Docked complexes reevaluated...