A5029538592- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Enzyme function and inhibition
- Chemical Synthesis and Analysis
- Phytochemicals and Antioxidant Activities
- Synthesis and Catalytic Reactions
- Peptidase Inhibition and Analysis
- Phenothiazines and Benzothiazines Synthesis and Activities
- Microtubule and mitosis dynamics
- Click Chemistry and Applications
- Cancer therapeutics and mechanisms
- Antimicrobial Peptides and Activities
- Drug Transport and Resistance Mechanisms
- Synthesis and Biological Evaluation
- Healthcare and Environmental Waste Management
- Cholinesterase and Neurodegenerative Diseases
- Tea Polyphenols and Effects
- Advanced biosensing and bioanalysis techniques
- Microbial Metabolism and Applications
- Protein Kinase Regulation and GTPase Signaling
- Cancer-related Molecular Pathways
- Genetics, Aging, and Longevity in Model Organisms
- Pineapple and bromelain studies
- Tryptophan and brain disorders
- Bioactive Compounds and Antitumor Agents
Jamia Millia Islamia
2017-2024
Nebraska Medical Center
2023-2024
University of Nebraska Medical Center
2023-2024
Microtubule affinity regulating kinase (MARK4) is a potential drug target for different types of cancer as it controls the early step cell division. In this study, we have screened series natural compounds and finally identified rosmarinic acid (RA) inhibitor MARK4. Molecular docking 500 ns all-atom simulation studies suggested that RA binds to active site pocket MARK4, forming enough number non-covalent interactions with critical residues MARK4-RA complex stable throughout trajectory. shows...
Abstract Microtubule affinity regulating kinase 4 (MARK4) is a Ser/Thr belonging to AMPK-like family, has recently become an important drug target against cancer and neurodegenerative disorders. In this study, we have evaluated different natural dietary polyphenolics including rutin, quercetin, ferulic acid, hesperidin, gallic acid vanillin as MARK4 inhibitors. All compounds are primarily binds the active site cavity of MARK4. silico observations were further complemented by...
Design and development of potential pyruvate dehydrogenase kinase 3 (PDK3) inhibitors have gained attention because their possible therapeutic uses in lung cancer therapy. In the present study, binding affinity naturally occurring alkaloids, hordenine, vincamine, tryptamine, cinchonine, colcemid was measured with PDK3. The molecular docking fluorescence studies suggested that all these compounds show a considerable for Among them, hordenine to PDK3 excellent (K = 106 M−1) which further...
Microtubule affinity regulating kinase 4 (MARK4) is a potential drug target for neuronal disorders and several types of cancers. Filtration naturally occurring compound libraries using high-throughput screening enzyme assay suggest α-mangostin inhibitor MARK4. Structure-based docking 100 ns molecular dynamics simulation revealed that the binding stabilizes MARK4 structure. Enzyme inhibition studies showed inhibited in submicromolar range with IC50 = 1.47 μM constant (Ka) 5.2 × 107 M–1....
Microtubule affinity regulating kinase 4 (MARK4) becomes a unique anti-cancer drug target as its overexpression is responsible for different types of cancers. In quest novel, effective MARK4 inhibitors, some acridone derivatives were synthesized, characterized and evaluated inhibitory activity against human MARK4. Among all the synthesized compounds, three (7b, 7d 7f) found to have better binding enzyme inhibition in µM range shown by fluorescence binding, ITC assays. Here we used functional...
Abstract Cyclin‐dependent kinase 6 (CDK6) is a member of serine/threonine family, and its overexpression associated with cancer development. Thus, it considered as potential drug target for anticancer therapies. This study showed the CDK6 inhibitory vanillin using combined experimental computational methods. Structure‐based docking 200 ns molecular dynamics simulation studies revealed that binding stabilizes structure provides mechanistic insights into mechanism. Enzyme inhibition...
Microtubule affinity-regulating kinase 4 (MARK4) is a serine-threonine that phosphorylates microtubule-associated proteins (MAPs) and increases the microtubule dynamics. Due to its direct involvement in initiation, cell division, progression, cancer metastasis, MARK4 considered potential therapeutic target. Here, we designed, synthesized, characterized vanillin-isatin hybrids evaluated their inhibitory potential. All of compounds strongly bind interact closely with active site residues....
Inhibitors of carbonic anhydrase (CAIs) hold promise for addressing various diseases, including cancer, diabetes, and other metabolic syndromes. CAV is the only isoform present in mitochondria considered a potential drug target obesity. In this work, we have developed C2, C4 substituted oxazole-5(4H)-one derivatives as new scaffold selective inhibition human VA (hCAVA). Synthesized compounds were characterized by 1H NMR, 13C LC-MS mass spectrometry subsequently evaluated vitro hCAVA...
The peptidase neurolysin (Nln) has been validated as a potential target for developing therapeutics ischemic stroke (IS). Overexpression of Nln in mouse model IS provides significant cerebroprotection, leading to reduced infarction size and edema volume. Pharmacological inhibition the post-stroke brain worsens neurological outcomes. A virtual screen identified dipeptide small-molecule activators Nln. Optimization studies resulted class peptidomimetic compounds with promising activity....
Background: 2,4-disubstituted-1,3-thiazole derivatives (2a–j), (3a–f) and (4a–f) were synthesized, characterized screened for their potential as antimicrobial agents. In the preliminary screening against a panel of bacterial strains, nine compounds showed moderate to potent antibacterial activity (IC50 = 13.7-90.8 μg/ml). </P><P> Methods: antifungal screening, compound (4c) displayed 26.5 &#181;g/ml) Candida tropicalis comparable standard drug, fluconazole 10.5...
<b>Abstract ID 53312</b> <b>Poster Board 118</b> Neurolysin (Nln) is a peptidase that broadly distributes in the brain and functions to cleave various neuropeptides. Activation of Nln after ischemic stroke has been documented as critical cerebroprotective mechanism promising pharmaceutical target for post-stroke treatment. Yet, drug development treatment remains challenging due additional protection afforded by blood-brain barrier (BBB). Evaluation BBB permeability availability an...