A5078721934- Computational Drug Discovery Methods
- SARS-CoV-2 and COVID-19 Research
- Surfactants and Colloidal Systems
- Extraction and Separation Processes
- Chalcogenide Semiconductor Thin Films
- Metal Extraction and Bioleaching
- Synthesis and biological activity
- Thermodynamic properties of mixtures
- Chemical and Physical Properties in Aqueous Solutions
- Crystallization and Solubility Studies
- Ionic liquids properties and applications
- Heavy metals in environment
- Copper-based nanomaterials and applications
- X-ray Diffraction in Crystallography
- Quantum Dots Synthesis And Properties
- Minerals Flotation and Separation Techniques
- Spectroscopy and Quantum Chemical Studies
- Arsenic contamination and mitigation
- Bacteriophages and microbial interactions
- Mine drainage and remediation techniques
- Protein Interaction Studies and Fluorescence Analysis
- Analytical Chemistry and Chromatography
- Mass Spectrometry Techniques and Applications
- RNA and protein synthesis mechanisms
- Metal complexes synthesis and properties
Kennesaw State University
2021-2025
University of Rajshahi
2012-2024
Green University of Bangladesh
2016-2023
University of Arkansas – Fort Smith
2019-2023
Process Research Ortech (Canada)
2013-2023
Carnegie Mellon University
2022
Northern University Bangladesh
2022
University of Dhaka
2021-2022
University of Louisiana at Monroe
2022
Bangladesh Council of Scientific and Industrial Research
2022
The main protease of SARS-CoV-2 is one the important targets to design and develop antiviral drugs. In this study, we have selected 40 phytochemicals find out best candidates which can act as potent inhibitors against protease. Molecular docking performed using AutoDock Vina GOLD suite determine binding affinities interactions between strongly interact with key Cys145 His41 residues. To validate interactions, 100 ns molecular dynamics (MD) simulations on five top-ranked including hypericin,...
Bridging the mass gap Viruses and many large biomolecule complexes are in a range that is challenging to measure with conventional spectrometry methods. Nanomechanical resonators can determine masses of impacting molecules, but separation methods often lose too much sample be efficient. Dominguez-Medina et al. used an aerodynamic lens improved focusing nebulized molecules increasing mass. The both filled empty viral capsids was determined array 20 nanoresonators. Science , this issue p. 918
Computer-aided drug screening by molecular docking, dynamics (MD) and structural-activity relationship (SAR) can offer an efficient approach to identify promising repurposing candidates for COVID-19 treatment. In this study, computational is performed docking of 1615 Food Drug Administration (FDA) approved drugs against the main protease (Mpro) SARS-CoV-2. Several drugs, including Simeprevir, Ergotamine, Bromocriptine Tadalafil, stand out as best based on their binding energy, fitting score...
Over 50 peptides, which were known to inhibit SARS-CoV-1, computationally screened against the receptor-binding domain (RBD) of spike protein SARS-CoV-2. Based on binding affinity and interaction, 15 peptides selected, showed higher compared α-helix human ACE2 receptor. Molecular dynamics simulation demonstrated that two S2P25 S2P26, most promising candidates, could potentially block entry Tyr489 Tyr505 residues present in "finger-like" projections RBD found be critical for peptide...
SARS-CoV-2 membrane (M) protein performs a variety of critical functions in virus infection cycle. However, the expression and purification structure is difficult despite tremendous progress. In this study, 3 D modeled followed by intensive validation molecular dynamics simulation. The lack suitable homologous templates (>30% sequence identities) leads us to construct models using template-free modeling (de novo or ab initio) approach with Robetta trRosetta servers. Comparing other model...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly transmittable and pathogenic human that caused pandemic situation of syndrome, called COVID-19, which has posed significant threat to global health security. The aim the present study computationally design an effective peptide-based multi-epitope vaccine (MEV) against SARS-CoV-2. overall model quality candidate, immunogenicity, allergenicity, physiochemical analysis have been conducted validated. Molecular dynamics...
Okinawa propolis (OP) and its major ingredients were reported to have anti-cancer effects lifespan-extending on Caenorhabditis elegans through inactivation of the oncogenic kinase, p21-activated kinase 1 (PAK1). Herein, five prenylated flavonoids from OP, nymphaeol-A (NA), nymphaeol-B (NB), nymphaeol-C (NC), isonymphaeol-B (INB), 3′-geranyl-naringenin (GN), evaluated for their anti-inflammatory, anti-diabetic, anti-Alzheimer’s using in vitro techniques. They showed significant...
Serine-threonine kinase11 (STK11) is a tumor suppressor gene which plays key role in regulating cell growth and apoptosis. It widely known as multitasking kinase engaged polarity, cycle arrest, chromatin remodeling, energy metabolism, Wnt signaling. The substitutions of single amino acids highly conserved regions the STK11 protein are associated with Peutz-Jeghers syndrome (PJS), an autosomal dominant inherited disorder. abnormal function still not well understood. In this study, we...
In this study, atomic level interactions of a 1:1 choline chloride (ChCl)/acetylsalicylic acid (ASA) therapeutic deep eutectic solvent (THDES) has been investigated by combining the molecular dynamics (MD), density functional theory (DFT), and spectroscopic (Raman IR) techniques. Atom–atom radial distribution functions (RDFs) based on MD simulation reveal that hydrogen bonds are formed between Cl–···HOCh+ Cl–···HOCOOH THDES, where Cl– works as bridge ASA Ch+. Cation–anion electrostatic...