A5045445257- Computational Drug Discovery Methods
- Mosquito-borne diseases and control
- RNA and protein synthesis mechanisms
- HIV Research and Treatment
- Protein Structure and Dynamics
- Hemoglobinopathies and Related Disorders
- Protein Interaction Studies and Fluorescence Analysis
- SARS-CoV-2 and COVID-19 Research
- Muscle metabolism and nutrition
- vaccines and immunoinformatics approaches
- Iron Metabolism and Disorders
- HIV/AIDS drug development and treatment
- Hormonal and reproductive studies
- Adipose Tissue and Metabolism
- Malaria Research and Control
- Synthesis and biological activity
- Antioxidants, Aging, Portulaca oleracea
- biodegradable polymer synthesis and properties
- Advanced Nanomaterials in Catalysis
- Metabolomics and Mass Spectrometry Studies
- Viral Infections and Outbreaks Research
- Amyotrophic Lateral Sclerosis Research
- Drug Transport and Resistance Mechanisms
- Pharmacological Receptor Mechanisms and Effects
- Block Copolymer Self-Assembly
Dana-Farber Cancer Institute
2024-2025
Harvard University
2024-2025
Wesleyan University
2021-2023
Indian Institute of Technology Delhi
2016-2023
Ministry of Health
1998
The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19 occurred in 2019, is dire need finding potential therapeutic agents. Recently, ongoing viral epidemic due to coronavirus (SARS-CoV-2) primarily affected mainland China that now threatened spread populations most countries the world. In spite this, there currently no antiviral drug/ vaccine available against infection, COVID-19. present study, computer-aided drug design-based screening find out promising...
Coronavirus disease-2019 (COVID-19) is a global health emergency and the matter of serious concern, which has been declared pandemic by WHO. Till date, no potential medicine/ drug available to cure infected persons from SARS-CoV-2. This deadly virus named as novel 2019-nCoV coronavirus caused disease, that is, COVID-19. The first case SARS-CoV-2 infection in human was confirmed Wuhan city China. COVID-19 an infectious disease spread man well surface . In present work, silico approach...
Abstract For the better management and control of viral replication, it is essential to discover a potential molecule combat Chikungunya virus (CHIKV). The work aims find antiviral via its interactions with non‐structural protease (nsP3) CHIKV. It plays crucial role in intracellular replication. best molecular interaction based on minimum total binding energy hydrogen bonding, electrostatic van der Waals forces. was found that Erythro‐noscapines showed good affinity nsP3 CHIKV (PDB ID: 3GPO)...
Chikungunya fever is a major public health issue in India affecting millions of people and occurs due to Chikungunya. virus (CHIKV) single stranded RNA from the family Togaviridae genus alpha virus. It contain three structural proteins: glycosylated E1 E2, embedded viral envelope, non-glycosylated nucleocapsid protein. Till date, researchers are working on inhibition CHIKV but till now no cheap effective medicine available market. Therefore, authors this work thought isoquinoline based...
In adaptation biology of the discovery intracellular osmolytes, osmolytes are found to play a central role in cellular homeostasis and stress response. A number models using these molecules now poised address wide range problems biology. Here, combination biophysical measurements molecular dynamics (MD) simulation method is used examine effect trimethylamine-N-oxide (TMAO) on stem bromelain (BM) structure, stability function. From analysis our results, we that TMAO destabilizes BM...
Abstract Selective docking is a novel concept for drug designing and currently used to find potential inhibitors against non‐structural polyprotein (nsP2) of the chikungunya virus (CHIKV). Herein, authors designed library 200 molecules based on pyranooxazoles virtual screening, docking, isothermally non‐isothermally MD simulations free energy calculations get candidates. The computational strategy significant promising inhibitor this infection. Molecular approach employed conformation in...
Abstract Ergothioneine (EGT) is a diet-derived, atypical amino acid that accumulates to high levels in human tissues. Reduced EGT have been linked age-related disorders, including neurodegenerative and cardiovascular diseases, while supplementation protective broad range of disease aging models mice. Despite these promising data, the direct physiologically relevant molecular target has remained elusive. Here we use systematic approach identify how mitochondria remodel their metabolome...
Chikungunya virus (CHIKV) causes fever (CHIKF) and till date no effective medicine for its cure is available in market. Different research groups find various possible interactions between small molecules non-structural proteins, viz. nsP3, one of the most important viral elements CHIKV. In this work, authors have studied nsP3 protease CHIKV with pyranooxazoles. Initially, a one-pot three-component reaction was designed using oxazolidine-2,4-dione, benzaldehyde cyanoethylacetate to get...
Literature reported that nsp3 of CHIKV is an important target for the designing drug as it involves in replication, survival etc. Herein, about eighteen million molecules available ZINC database are filtered against using RASPD. Top five hit were then taken from total screened (6988) database. Then, a one pot-three components reaction designed to get pyrazolophthalazine and its formation was studied DFT method. Authors created library 200 compounds product obtained based on docking iGEMDOCK,...
Abstract Human serum albumin (HSA) acts as a carrier for testosterone, other sex hormones, fatty acids, and drugs. However, the dynamics of testosterone’s binding to HSA structure its sites remain incompletely understood. Here, we characterize stoichiometry structural location using 2-dimensional nuclear magnetic resonance (2D NMR), fluorescence spectroscopy, 4,4′-dianilino-1,1′-binaphthyl-5,5′-disulfonic acid dipotassium salt partitioning, equilibrium dialysis, complemented by molecular...
Pathology of superoxide dismutase 1 (SOD1) aggregation is linked to a neurodegenerative disease known as amyotrophic lateral sclerosis (ALS). Without suitable post-translational modifications (PTMs), the protein structure tends become aggregation-prone. Understanding role PTMs and targeting aggregation-prone SOD1 with small molecules can be used design strategy inhibit its aggregation. Microsecond long molecular dynamics (MD) simulations followed by free energy surface (FES) analyses show...
Diabetes mellitus is one of the foremost global concerns, as it has impacted millions lives. Therefore, there an urgent need to develop a technology for continuous glucose monitoring in vivo. In current study, we employed computational methods such docking, MD simulations, and MM/GBSA, obtain molecular insights into interaction between (ZnO)12 nanocluster oxidase (GOx) that cannot be obtained through experiments alone. For this, theoretical modeling 3D cage-like ground state configuration...
Sex-hormone-binding globulin (SHBG) regulates the transport and bioavailability of estradiol. The dynamics estradiol's binding to SHBG are incompletely understood, although it is believed that estradiol binds each monomer dimer with identical affinity (Kd ∼2 nM). Contrary prevalent view, we show nonlinear, "apparent" Kd changes varying concentrations. Estradiol's influences residues in ligand-binding pocket both monomers differentially alters conformational energy landscapes monomers....
The mismatch repair protein MutS safeguards genomic integrity by finding and initiating of basepairing errors in DNA. Single-molecule studies show diffusing on DNA, presumably scanning for mispaired/unpaired bases, crystal structures a characteristic "mismatch-recognition" complex with DNA enclosed within kinked at the site error. But how goes from thousands Watson-Crick basepairs to recognizing rare mismatches remains unanswered, largely because atomic-resolution data search process are...
Chikungunya virus (CHIKV) belongs to the alpha and it's infection in humans causes fever, known as chikungunya fever (CHIKF). It is a sudden onset of may affect badly. The mode transmission human occurs due biting mosquitoes. Till date, thousands are affected from this throughout world. As on no promising medicine or vaccine available market cure viral infection. Therefore, there need candidate against nsp3 CHIKV. In present work, library compounds designed based product obtained...
Heat shock protein 90 (Hsp90) is a eukaryotic chaperone responsible for the folding and functional activation of numerous client proteins, many which are oncoproteins. Thus, Hsp90 inhibition has been intensely pursued, resulting in development potential inhibitors, not all well-characterized. inhibitors only abrogate its functions, but also could help us gain insight into structure-function relationship this chaperone. Here, using biochemical cell-based assays along with isothermal titration...
The transcription factor BCL11A is a critical regulator of the switch from fetal hemoglobin (HbF: α2γ2) to adult (HbA: α2β2) during development. binds at cognate recognition site (TGACCA) in γ-globin gene promoter and represses its expression. DNA-binding mediated by triple zinc finger domain, designated ZnF456. Here, we report comprehensive investigation ZnF456, leveraging X-ray crystallography NMR determine structures both presence absence DNA. We delve into dynamics mode interaction with...
The transcription factor BCL11A is a critical regulator of the switch from fetal hemoglobin (HbF: α2γ2) to adult (HbA: α2β2) during development. binds at cognate recognition site (TGACCA) in γ-globin gene promoter and represses its expression. DNA-binding mediated by triple zinc finger domain, designated ZnF456. Here, we report comprehensive investigation ZnF456, leveraging X-ray crystallography NMR determine structures both presence absence DNA. We delve into dynamics mode interaction with...