A5101526951- Computational Drug Discovery Methods
- Cancer therapeutics and mechanisms
- Antibiotic Resistance in Bacteria
- Protein Structure and Dynamics
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Antimicrobial Peptides and Activities
- Microtubule and mitosis dynamics
- Tuberculosis Research and Epidemiology
- Mycobacterium research and diagnosis
- Alzheimer's disease research and treatments
- Plant Micronutrient Interactions and Effects
- Bacterial biofilms and quorum sensing
- Cholinesterase and Neurodegenerative Diseases
- Antimicrobial Resistance in Staphylococcus
- Synthesis and biological activity
- Heavy metals in environment
- Heavy Metals in Plants
- Berberine and alkaloids research
- Bone Metabolism and Diseases
- ATP Synthase and ATPases Research
- PI3K/AKT/mTOR signaling in cancer
- Synthesis of Indole Derivatives
- RNA and protein synthesis mechanisms
- Microbial Natural Products and Biosynthesis
Indian Institute of Technology Kanpur
2019-2025
University of New Hampshire
2023
Central Institute of Medicinal and Aromatic Plants
2015-2019
Chhatrapati Shahu Ji Maharaj University
2019
University of Lucknow
2016
Beta-site APP cleaving enzyme1 (BACE1) catalyzes the rate determining step in generation of Aβ peptide and is widely considered as a potential therapeutic drug target for Alzheimer's disease (AD). Active site BACE1 contains catalytic aspartic (Asp) dyad flap. Asp cleaves substrate amyloid precursor protein with help Currently, there are no marketed drugs available against existing inhibitors mostly pseudopeptide or synthetic derivatives. There need to search potent inhibitor natural scaffold...
Multidrug resistance (MDR) put an alarming situation like preantibiotic era which compels us to invigorate the basic science of anti-infective chemotherapy. Hence, drug resistant genes/proteins were explored as promising targets. Keeping this thing in mind, proteome Pseudomonas aeruginosa PA01 was explored, resulted identification tripartite protein complexes (MexA, MexB, and OprM) target for screening natural synthetic inhibitors. The purpose present investigation explore reversal potential...
Aggregation of amyloid peptide (Aβ) has been shown to be directly related progression Alzheimer's disease (AD). Aβ is neurotoxic and its deposition aggregation ultimately lead cell death. In our previous work, we reported flavonoid derivative (compound 1) showing promising result in transgenic AD model Drosophila. Compound 1 showed prevention Aβ-induced neurotoxicity neuroprotective efficacy Drosophila system. However, mechanism action compound effect on the not known. We therefore performed...
ABSTRACT The headway for the management of emerging resistant microbial strains has become a demanding task. Over years, antimicrobial peptides (AMP), have been recognized and explored their highly systematized SAR antibacterial properties. With this background, we reported new class AMPs. These incorporate an unnatural amino acid, with motivation from cruciferous bioactive phytochemical bisindoles methane derivatives selective action. may also be considered as linear hirsutide isolated...
Antibacterial and synergy potential of naturally occurring indole alkaloids (IA): 10-methoxy tetrahydroalstonine (1), isoreserpiline (2), 10 11 demethoxyreserpiline (3), reserpiline (4), serpentine (5), ajmaline (6), ajmalicine (7), yohimbine (8), α-yohimbine (9) was evaluated using microbroth dilution assay. Further, chemically transformed into six semisynthetic derivatives (9A-9F), their antibacterial in combination with nalidixic acid (NAL) against E. coli strains CA8000 DH5α were also...
Plants play an important role in the removal of excess heavy metals from soil and water. Medicinal plants can also have non-traditional use phytoremediation technologies. Among metals, Cadmium (Cd) is most abundant readily taken up by crop plants. Plant metallothioneins (MTs) are small proteins having cysteine-rich residues appear to key roles metal homoeostasis. metallothionein 2 (MT 2) Coptis japonica (Gold-thread; CjMT a typical member this subfamily features two regions containing eight...
Vancomycin is a crucial last-resort antibiotic for tackling Gram-positive bacterial infections. However, its potency fails against the more difficult-to-treat Gram-negative bacteria (GNB). derivatives have shown promise as broad-spectrum antibacterials, but are still underexplored. Toward this, we present novel strategy wherein substitute sugar moiety of vancomycin with dipicolyl amine group, yielding VanNHdipi. This glycopeptide enhances efficacy vancomycin-resistant by up to 100-fold. A...
Microtubule stabilizers provide an important mode of treatment via mitotic cell arrest cancer cells. Recently, we reported two novel neolignans derivatives Cmp10 and Cmp19 showing anticancer activity working as microtubule at micromolar concentrations. In this study, have explored the binding site, binding, stabilization by using in silico molecular docking, dynamics (MD) simulation, free energy calculations. Molecular docking studies were performed to explore β-tubulin site Cmp19. Further,...
A peptide-based molecule offers synergism with fluoroquinolones and their combination “resensitizes” fluoroquinolone-resistant strains of <italic>S. aureus</italic>, thus presenting a strategy for antibiotic potentiation against nosocomial infections.
<bold>27b</bold>enhanced osteoblast differentiation at 1 pM in mouse calvarial cells without inherent toxicity.
Abstract Phosphodiesterase‐5 (PDE5) is responsible for regulating the concentration of second messenger molecule cGMP by hydrolyzing it into 5′‐GMP. PDE5 implicated in erectile dysfunction and cardiovascular diseases. The substrate binding site catalytic domain surrounded several dynamic structural motifs (including α14 helix, M‐loop, H‐loop) that are known to switch between inactive active conformational states via currently unresolved intermediates. We evaluated dynamics these apo state...
Modeling ligand unbinding in proteins to estimate the free energy of binding and probing mechanism presents several challenges. They primarily pertain entropic bottlenecks resulting from protein solvent conformations. While exploring processes using enhanced sampling techniques, very long simulations are required sample all conformational states as system gets trapped local minima along transverse coordinates. Here, we demonstrate that temperature accelerated sliced (TASS) is an ideal...