A5005244570- Histone Deacetylase Inhibitors Research
- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- SARS-CoV-2 and COVID-19 Research
- SARS-CoV-2 detection and testing
- Peptidase Inhibition and Analysis
- Click Chemistry and Applications
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Insect and Pesticide Research
- Synthesis and Characterization of Heterocyclic Compounds
- Enzyme function and inhibition
- Cholinesterase and Neurodegenerative Diseases
- COVID-19 Clinical Research Studies
- Monoclonal and Polyclonal Antibodies Research
- vaccines and immunoinformatics approaches
- Synthesis and Reactivity of Heterocycles
- Synthesis and biological activity
- Ion Channels and Receptors
- Redox biology and oxidative stress
- Synthesis of Tetrazole Derivatives
- Invertebrate Immune Response Mechanisms
- Catalytic C–H Functionalization Methods
- Metal complexes synthesis and properties
- Synthesis and Biological Evaluation
Hallym University
2023-2025
Central Drug Research Institute
2019-2024
Inha University
2012
The perchlorate salt of (4-(4-methoxy phenyl)-2-(2-(1-pyridine-2-yl)ethylidene)hydrazinyl)thiazole (PytH·ClO4) and its metal derivatives, namely, [Co(Pyt)2]ClO4 (1), [Mn(PytH)2](ClO4)2 (2), [Ni(PytH)2](ClO4)2 (3), have been synthesized characterized through single X-ray crystallography spectroscopic methods. ligand crystallizes in a space group P21/n nearly planar structure. overall geometry the complex salts is described as distorted octahedron with MN6 chromophore. behaves neutral...
Pyrazolo[1,5-a]quinoxalin-4(5H)-one derivatives as novel opioid receptor modulators have been synthesized via copper-catalyzed oxidative [3 + 2]-annulation of quinoxalin-2(1H)-one and oxime-O-acetates. This hydrazine-free C–C N–N bond formation strategy starts with the generation C2N1 synthon using oxime acetate, which reacts in a 2] manner quinoxalin-2(1H)-one, followed by aromatization. The compounds were tested against receptors, eight exhibited an antagonistic effect EC50 < 5 μM at...
The X-ray crystal structures of HDAC8 complexed with largazole thiol (LAR, PubChem CID: 56663191) and its synthetic variants (Ligand ID in PDB, L6G, 91667418; L7G, 91667421; L8G, 91667420) (PDB codes: 3RQD, 4RN0, 4RN2 4RN1) were analyzed using molecular dynamics simulations to comprehend protein-ligand nonbonding energies (NBEs). NBEs ligands' substructures vis-à-vis active site indicated that pyridyl fragment (F2B4) L7G amide (F2B5) LAR L6G are high energy states. Based on residues...
The infection caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) resulted in a pandemic with huge death toll and economic consequences. virus attaches itself to the human epithelial cells through noncovalent bonding of its spike protein angiotensin-converting enzyme-2 (ACE2) receptor on host cell. Based silico studies we hypothesized that perturbing functionally active conformation reduction solvent accessible disulfide bonds, thereby disintegrating structural...
The infection caused by Severe Acute Respiratory Syndrome–CoronaVirus-2 (SARS-CoV-2) resulted in a pandemic across the globe with huge death toll. symptoms from SARS-CoV2 appear somewhat similar to SARS-CoV-1 that appeared early 21st century but infectivity is far higher for SARS-CoV-2. virus attaches itself exposed human epithelial cells through spike protein. Recently discovered crystal structure of complex protein SARS-CoV-2 angiotensin-converting enzyme 2 (ACE2) receptor indicated binds...
C-Mannosylation of the thrombospondin type I repeat (TSR) domains is one most important factors involved in their function. It occurs on first tryptophan WXXWXXC conserved motif where usually surrounded by arginine or lysine forming ligand-binding stretch this sticky domain. found its canonical modified forms many Plasmodium proteins. TSR containing proteins such as thrombospondin-like anonymous protein (TRAP), circumsporozoite (CSP), CSP and TRAP related (CTRP), secreted with altered...
<p>The infection caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) resulted in a pandemic with huge death toll and economic consequences. The virus attaches itself to the human epithelial cells through noncovalent bonding of its spike protein angiotensin-converting enzyme-2 (ACE2) receptor on host cell. We hypothesized that perturbing functionally active conformation reduction solvent accessible disulfide bond, thereby disintegrating structural architecture, may be...
Histone deacetylases are zinc-dependent isoform enzymes and play important role in cellular homeostasis. Among these, HDAC8 is a potential anticancer drug target. To design new inhibitors using protein-ligand energy profiles, an all atom molecular dynamics (MD) simulations were carried out on nine HDAC8-ligand co-crystals (PDBs: 1T64, 1T69, 1T67, 3F07, 1W22, 1VKG, 5FCW, 3SFF 3SFH). TSN, SHH, B3N, AGE, NHB, CRI, 5YA, 0DI 1DI ligands of PDBs, respectively. For these HDAC8-ligands, relative...
Designing an inhibitor having strong affinity in the active site pocket is cherished goal of structure based drug designing. To achieve this, it considerably important to predict which structural scaffold better suited for change increase affinity. We have explored five HDAC2 co-crystals PDB ligand code—SHH (vorinostat), LLX, 20Y, IWX (BRD4884) and 6EZ (BRD7232). For analyzing protein-ligand interaction at atomistic level, we employed NAMD molecular dynamics (MD) package. The obtained 100 ns...
Abstract: Quantitative Structure-activity Relationship (QSAR) studies gained a foothold in the mid-1960s to rationalise biological activity of medicinally important compounds. Since then, advancements computer hardware and software added many new techniques areas this field study. Molecular dynamics (MD) simulations are one such technique direct drug design approaches. MD have special place because they decode intermolecular interactions between target its potential ligands/inhibitors. The...
The infection caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) resulted in a pandemic with huge death toll and economic consequences. virus attaches itself to the human epithelial cells through noncovalent bonding of its spike protein angiotensin-converting enzyme-2 (ACE2) receptor on host cell. We hypothesized that perturbing functionally active conformation reduction solvent accessible disulfide bond, thereby disintegrating structural architecture, may be feasible...
A series of uniquely functionalized 2,3,-dihydro-1 H -pyyrolo[3,4- b ]quinolin-1-one derivatives were synthesized in one to two steps by utilizing a post-Ugi modification strategy and evaluated for antileishmanial efficacy against visceral leishmaniasis (VL).
Lymphatic filariasis (LF) caused by the vector borne parasitic nematode