A5056745972- Computational Drug Discovery Methods
- HIV/AIDS drug development and treatment
- HIV Research and Treatment
- Protein Structure and Dynamics
- Toxin Mechanisms and Immunotoxins
- Mosquito-borne diseases and control
- Transgenic Plants and Applications
- Malaria Research and Control
- Autophagy in Disease and Therapy
- Synthesis and biological activity
- Drug Transport and Resistance Mechanisms
- Enzyme Structure and Function
- Calcium signaling and nucleotide metabolism
- DNA and Nucleic Acid Chemistry
- PARP inhibition in cancer therapy
- Nonlinear Optical Materials Research
- Monoclonal and Polyclonal Antibodies Research
- Advanced biosensing and bioanalysis techniques
- Sirtuins and Resveratrol in Medicine
- Cannabis and Cannabinoid Research
- vaccines and immunoinformatics approaches
- Atherosclerosis and Cardiovascular Diseases
- Male Breast Health Studies
- Insects and Parasite Interactions
- Hypothalamic control of reproductive hormones
Berhampur University
2018-2025
Siksha O Anusandhan University
2024
Central University of Jharkhand
2017-2023
All India Institute of Medical Sciences Bhubaneswar
2018
Indian Institute of Science Bangalore
2016
University of Kansas
2015
Albany State University
2012-2014
Indian Institute of Technology Guwahati
2006-2013
University of Richmond
2013
Indian Institute of Technology Indore
2009
In the present work, binding of inhibitor TMC114 (darunavir) to wild-type (WT), single (I50V) as well double (I50L/A71V) mutant HIV-proteases (HIV-pr) was investigated with all-atom molecular dynamics (MD) simulations mechanic-Poisson–Boltzmann surface area (MM-PBSA) calculation. For both apo and complexed HIV-pr, many intriguing effects due mutant, I50L/A71V, are observed. example, flap–flap distance from active site flap residues in I50L/A71V-HIV-pr smaller than those WT- I50V–HIV-pr,...
Eradicating cancer stem cells (CSCs) in colorectal (CRC) through differentiation therapy is a promising approach for treatment. Our retrospective tumor-specimen analysis elucidated alteration the expression of bone morphogenetic protein 2 (BMP-2) and β-catenin during colon progression, indicating that their possible intervention "forced differentiation" remission. We reveal Abrus agglutinin (AGG) induces CSCs differentiation, enhances sensitivity to anticancer therapeutics. The low dose AGG...
HIV-PR is a prominent pharmacological target that driving the development of various possible HIV inhibitors. Unfortunately, viral strain population has evolved to be even more resistant medications; therefore, studying dynamic structures both WT and mutant viruses, besides their interactions with inhibitors, may advantageous. Molecular dynamics analyses free-energy calculations on four important resistance mutants (V82F, I84V, I50V, V82F/I84V) complexed fungal compounds were performed...
The gonadotropin known as follicle-stimulating hormone (FSH) plays a key role in regulating reproductive processes. Physiologically active FSH is glycoprotein that can accommodate glycans on up to four asparagine residues, including two sites the FSHα subunit are critical for biochemical function, plus β subunit, whose differential glycosylation states appear correspond physiologically distinct functions. Some degree of FSHβ hypo-glycosylation seems confer advantages toward fertility...
Abrus agglutinin (AGG), a type II ribosome-inactivating protein has been found to induce mitochondrial apoptosis. In the present study, we documented that AGG-mediated Akt dephosphorylation led ER stress resulting induction of autophagy-dependent cell death through canonical pathway in cervical cancer cells. Inhibition autophagic with 3-methyladenine (3-MA) and siRNA Beclin-1 ATG5 increased AGG-induced Further, inhibiting apoptosis by Z-DEVD-FMK N-acetyl cysteine (NAC) after AGG treatment,...
Abstract Therapy‐induced senescence in cancer cells is an irreversible antiproliferative state, which inhibits tumor growth and therefore a potent anti‐neoplastic mechanism. In this study, low doses of Abrus agglutinin (AGG)‐induced through autophagy prostate carcinoma (PC3) inhibited proliferation. The inhibition with 3‐methyl adenine reversed AGG‐induced senescence, thus confirming that AGG‐triggered required autophagy. AGG treatment also led to lipophagy‐mediated accumulation free fatty...
Abstract Tumor necrosis factor-α (TNF-α) is a proinflammatory cytokine associated with autoimmune and infectious diseases. Importance of TNF-α in P . falciparum malaria systemic lupus erythematosus (SLE) have been demonstrated. However, association functional promoter variants SLE lacking endemic population. A total 204 female patients 224 age sex matched healthy controls were enrolled the study. Three hundred fourteen infected different clinical phenotypes included. polymorphisms (G-238A...
Mpro, the main protease and a crucial enzyme in SARS-CoV-2 is most fascinating molecular target for pharmacological treatment also liable viral protein maturation. For antiviral therapy, no drugs have been approved clinically to date. Targeting Mpro with compound having inhibitory properties against it can hinder replication. The therapeutic potential of Nirmatrelvir (NMV) was investigated using systematic approach docking, MD simulations, binding free energy calculation based on MM-GBSA...
HIV-1 protease (HIV-pr) acts as the most promising drug target commonly used for anti-HIV therapy. However, efficiency of inhibitors (PIs) has been greatly reduced by mutations assisted resistance. Because richness and greatest diversity plants, current study aims at exploring phytocompounds PIs with potential inhibitory properties against HIV-pr through multi-faceted in silico tactics. Virtually screened (Epicatechin, Epigallocatechol, D-Catechin, Afrormosin Afzelechin) were employed via...
Abstract SARS‐CoV‐2 is responsible for the novel coronavirus disease (COVID‐19) pandemic and poses a significant ongoing global risk due to increasing infection rates. Mesua ferrea Linn. (Ceylon Ironwood) rich source of botanical compounds with numerous medicinal properties, including antioxidant, antibacterial, antiviral, antitumor, immunomodulatory properties seen commonly in Asian countries. Ten Linn i. e. Mesuferrol‐A, Mesuferrol‐B, Mesuaferrone‐A, Mesuaferrone‐B, Mesuol, Mammaesin,...
Anti‐retroviral therapies for acquired immunodeficiency syndrome (AIDS) patients are at risk because of drug resistance that has been identified with a number currently marketed drugs. HIV‐1 protease (HIV‐pr), well‐validated AIDS therapeutic target, undergoes various mutations leading to such existing However, the molecular basis HIV‐pr is still not fully understood. JE‐2147, an experimental inhibitor HIV‐pr, shows profile different from known Noteworthy, it less susceptible several common...
Abstract Density functional theory (B3LYP, B3LYP‐D3, wB97XD, M062X, and M06L) ab initio methods (MP2 CCSD(T)) in conjunction with 6‐31+G(d,p) LanL2DZ were employed to investigate the interaction energies between [Co(NH 3 ) 5 NO 2 ] 2+ linkage isomers chloride nitrate both gas phase solid state. The nature of chemical bonding has been analyzed by means atoms molecules, electron density shift, natural bond orbitals, symmetry adapted perturbation theory, energy decomposition analysis....
Dengue fever has been a worldwide concern, with 50–100 million new infections each year mainly due to five different serotypes of the virus (DENV). Designing perfect anti-dengue agent that can inhibit all by distinguishing antigenic differences is quite difficult. Previous researches have included chemical compounds screening against DENV enzymes. The ongoing analysis meant for investigation plant-based as antagonistic DENV-2 focusing on specific NS2B-NS3Pro target, trypsin like serine...