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Computational molecular docking analysis of Doxifluridine and its metabolites to identify potential hits for PDHK1Journal of Molecular Chemistry
Molecular Simulations, Doxifluridine, PDHK1, 5-fluorouracil, 5-fluorouridine, Molecular docking, Cancer drugs The development of targeted therapies for cancer and metabolic diseases remains a critical research area. The discovery of strong inhibitors of Pyruvate Dehydrogenase Kinase 1 (PDHK1), an enzyme essential for metabolic reprogramming, has been the focus of research in recent years. Doxifluridine, a prodrug of…
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Ceftobiprole medocaril (Zevtera) – FDA approved antibiotic for three infections including methicillin-resistant Staphylococcus aureusJournal of Molecular Chemistry
Medicinal Chemistry, Drug Resistance, Antibiotics, Heterocyclic drugs, MRSA, Zevtera, antibacterial drug resistance, Basilea, beta-lactam The U.S. Food and Drug Administration (FDA) has approved Zevtera (ceftobiprole medocaril sodium for injection) for multiple therapeutic indications. Zevtera (a product of Basilea company) is now authorized for use in adults to treat Staphylococcus aureus bloodstream infections (bacteremia), including cases…
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UPLC-ESI-QTOF-MS profiling of Prasarinyadi kashayamJournal of Molecular Chemistry
Analytical Chemistry, Prasarinyadi kashayam, natural products, Anti-inflammatory, Antioxidant, immunostimulant, UPLC, ESI -QTOF-MS Present study reports the identification of active phytochemicals from Prasarinyadi kashayam using UPLC-ESI-QTOF-MS. During the preparation of kashayam, phytochemicals present in plant parts may undergo different types of reaction such as condensation, decomposition, hydrolysis, dimerization, substitution, polymerization and metal complex formation. So, the…
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Molecular docking study for binding affinity of Indole derivatives against solution structure of the antimicrobial peptide Btd-2[3,4]Journal of Molecular Chemistry
Molecular Simulations, Molecular docking, Indole, Amino acid, Residues, Bioactivity, Antibacterial activity Indole based drugs are major constituents in natural products, active pharmacophores, and have excellent biological activities. The molecular docking analysis of indoloquinolizidine derivatives and solution structure of the antimicrobial peptide Btd-2[3,4] (PDB ID: 2M2Y) have been revealed in this article. The study of in…
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Molecular docking of phytochemical compounds in Cucurbita maxima with anti-prostate cancer activityJournal of Molecular Chemistry
Molecular Simulations, Prostate cancer, Phytochemicals, Molecular docking, cancer drug, Heterocyclic drugs Cucurbita maxima seeds are used in traditional medicine for the treatment of urinary disorders, blood pressure regulation and prevention of constipation, also for wound healing with dermal application, and recently for prostate cancer treatment. The objective of present study was to identify the medicinal…
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Sodium ion (Na+) batteries – a comprehensive reviewMaterials NanoScience
Nanoenergy and Energy Materials, Sodium ion batteries, Na ion batteries, solid electrolytes, battery life, energy capacity, polymer cathod Sodium-ion batteries (SIBs) have emerged as a promising alternative to lithium-ion batteries (LIBs) due to the abundant availability and low cost of sodium. Recent advances in SIB technology have focused on enhancing the performance, safety, and cost-effectiveness…
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Mechanistic investigation of Quercetin in the management of complications of Diabetes mellitus by Network PharmacologyJournal of Molecular Chemistry
Medicinal Chemistry, Network pharmacology, Quercetin, Diabetes, Hyperglycemia, Protein-Protein Interaction Quercetin is a health supplement that can assist in managing complications associated with diabetes. This study employed modern methods such as network pharmacology to investigate the mechanism by which quercetin protects against diabetes-related complications. Various comprehensive databases (Pubchem, Swiss target prediction database, SEA database, String database,…
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Unveiling the secrets using bioorthogonal chemistry to explore the impact of adipokines on male reproduction and infertilityJournal of Molecular Chemistry
Review Articles, adipokines, biorthogonal chemistry, male infertility, obesity, Click Chemistry Adipocytes secrete bioactive peptides known as adipokines, which have diverse physiological functions related to metabolic homeostasis, inflammation, and energy regulation. However, the precise involvement of adipokines in the intricate processes of male reproductive function is not well understood. This review article provides a comprehensive overview…
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Computational insights of Catharanthus roseus phytochemicals against putative proteins of pathogenic Yersinia ruckeri to combat red mouth disease in salmonid fishesJournal of Molecular Chemistry
Molecular Simulations, Catharanthus roseus, Yersinia ruckeri, Molecular docking, Phytochemicals, Pseudokopsinine, Kinase Inhibitor, ADME/T, Homology, Molecular Simulations Yersinia ruckeri is a Gram-negative rod-shaped bacterium that causes enteric red mouth disease explicitly in salmonid fishes such as Rainbow trout and other common fishes like Labeo rohita and Catla catla. This disease is proven to increase the mortality…
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Molecular docking studies of phytocompounds from Artemisia monosperma against ERK2 kinase in lung cancerJournal of Molecular Chemistry
Medicinal Chemistry, Lung Cancer, ERK2, Catechol, Andrographolide, β-Sitosterol, Artemisia monosperma, Antitumor, phytochemicals Plants contain secondary metabolites with pharmacological properties. The focus is on commercializing natural bioactive compounds. We focused on studying Artemisia monosperma for therapeutic potential against lung cancer using in-silico studies. EGFR/RAS/MAPK signaling induced by various carcinogens is critical in lung cancer development. Many…
