Biodegradable aliphatic random copolyesters poly(butylene succinate-co-butylene adipate), PBSA and poly(butylene succinate-co-butylene azelate), PBSAz were synthesized from 1,4 butane diol, succinic acid and adipic acid/azelaic acid through direct melt polycondensation with Titanium Tetra isopropoxide (TTiPO) as a catalyst. These polyesters were characterized by Viscosity measurements, 1H NMR s...

Binding estimation after refinement (BEAR) is a novel automated computational procedure suitable for correcting and overcoming limitations of docking procedures such as poor scoring function and the generation of unreasonable ligand conformations. BEAR makes use of molecular dynamics simulation followed by MM-PBSA and MM-GBSA binding free energy estimates as tools to refine and rescore the stru...

To understand the structural features that dictate the selectivity of the two isoforms of the prostaglandin H2 synthase (PGHS/COX), the three-dimensional (3D) structure of COX-1/COX-2 was assessed by means of binding energy calculation of virtual molecular dynamic with using ligand alpha-Patchouli alcohol isomers. Molecular interaction studies with COX-1 and COX-2 were done using the molecular ...

OBJECTIVE Virtual molecular dynamic sesquiterpenoid Pogostemon Herba (CID56928117, CID94275, CID107152, and CID519743) have screening as cyclooxygenase (COX-1/COX-2) selective inhibitor. METHODS Molecular interaction studies sesquiterpenoid compounds with COX-1 and COX-2 were using the molecular docking tools by Hex 8.0 and interactions were further visualized using by Discovery Studio Client...

In the present study, we aimed to provide information on the serum content of sialic acids (TSA, LBSA, and PBSA), total antioxidant capacity (TAC), and adenosine deaminase (ADA) activity in cattle affected with naturally acquired theileriosis and anaplasmosis. A total of 55 Holstein cattle, comprising of 15 clinically healthy control animals, 20 cattle with theileriosis, and 20 with anaplasmosi...

Objective: The purpose of this study was to determine the structural-based molecular interactions between flavonoids contained in Acalypha indica L. and caspase-3 by docking dynamics (MD) simulations.
 Methods: In a computer simulation, ten A. were evaluated for using X-ray crystal structure human (PDB ID 1NME). AutoDock 4.2 software used docking, MD simulations done with GROMACS v2018.&#x...

p53, a tumor suppressor protein, has been proven to regulate the cell cycle, apoptosis, and DNA repair to prevent malignant transformation. MDM2 regulates activity of p53 and inhibits its binding to DNA. In the present study, we elucidated the MDM2 inhibition potential of polyphenols (Apigenin, Fisetin, Galangin and Luteolin) by MD simulation and MM/PBSA free energy calculations. All polyphenol...

Protein arginine methylation is a posttranslational modification critical for a variety of biological processes. Misregulation of protein arginine methyltransferases (PRMTs) has been linked to many pathological conditions. Most current PRMT inhibitors display limited specificity and selectivity, indiscriminately targeting many methyltransferase enzymes that use S-adenosyl-l-methionine as a cofa...