Pyruvate dehydrogenase kinases (PDKs) are key enzymes in glucose metabolism, negatively regulating pyruvate dehyrogenase complex (PDC) activity through phosphorylation. Inhibiting PDKs could upregulate PDC activity and drive cells into more aerobic metabolism. Therefore, PDKs are potential targets for metabolism related diseases, such as cancers and diabetes. In this study, a series of computer...

Twenty-six novel thiosemicarbazone derivative B1-B26 were synthesized via condensation reactions between the corresponding thiosemicarbazides and aldehydes. The chemical characterization of the compounds was carried out by infrared (IR), mass (MS), proton and carbon nuclear magnetic resonance (¹H- and 13C-NMR) spectroscopic analyses. The compounds were investigated for their monoamine oxidase A...

A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well the molecular affinity for main protease severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2). The were submitted density functional theory calculations optimize structures predict binding preferences. optimized geometries used in docking simulations. In study, receiver conside...

Protein therapeutics represent a diverse array of biologics including antibodies, fusion proteins, and therapeutic replacement enzymes. Since their inception, they have revolutionized the treatment of a wide range of diseases including respiratory, vascular, autoimmune, inflammatory, infectious, and neurodegenerative diseases, as well as cancer. While in vivo pharmacokinetic, pharmacodynamic, a...

ADME (absorption, distribution, metabolism, elimination) has rapidly evolved over the past two decades, creating a unique interdisciplinary interface between medicinal chemists, biologists, formulators, toxicologists, clinicians, and regulators across industries, but has advanced most rapidly in the pharmaceutical industry. The implementation of ADME profiling of drug candidates, in conjunction...

The drug efflux pump P-glycoprotein (P-gp) has been shown to promote multidrug resistance (MDR) in tumors as well as to influence ADME properties of drug candidates. Here we synthesized and tested a series of benzophenone derivatives structurally analogous to propafenone-type inhibitors of P-gp. Some of the compounds showed ligand efficiency and lipophilic efficiency (LipE) values in the range ...

The purpose of the present research work is prediction of electronic and physico-chemical properties of the novel medicinal compound Ticagrelor (AZD6140) using density functional theory (DFT) method. Firstly, its molecular structure was optimized at B3LYP/6-311++G(d,p) basis set of theory at room temperature. The global reactivity indices used to study the reactivity and stability of the title ...

Adathodai kudineer (AK) a Classical Siddha formulation is used to treat various fevers which cause moderate severe acute respiratory symptoms as indicated in the text. GC-MS analysis was carried out identify presence of potent lead molecules AK against novel corona virus. The aqueous extract has shown following bioactive compounds such Napthalene, Benzene Propanol, Acetic Acid, Furazan-3-amine,...