Thiadiazine thione derivatives as anti-leishmanial agents: synthesis, biological evaluation, structure activity relationship, ADMET, molecular docking and molecular dynamics simulation studies

Antibacterial, DNA photocleavage and molecular docking studies of newly prepared Schiff-based macrocyclic complexes

“…Prior to docking, a grid size of 40×40×40 for the protein was assigned to the binding site, the number of points in x, y, and z were used with a spacing of 1 Å to represent all putative active site residues that most prominent are HIS886 and HIS386. 22 The functioning principle and output parameters were similar to the aforementioned DNA docking. Docked poses are visualized by PyMol and LigPlot+ molecular visual programs.…”

“…Lead molecules were manifest to molecular docking studies using AutoDoc 4, which covers the Lamarckian Genetic Algorithm (LGA) to calculate the binding affinities of some conformers and AutoDoc Tools (ADT) to perform operations and resulting calculations. 22 The three-dimensional structures of complexes S1, S2, S3, S4, S5, S6, S7, S8 and S9 obtained for DFT optimized geometries were converted to PDB form through Gauss View. The optimized complexes with the X-ray crystal structure of COX-2 (PDB ID: 5COX) were used for docking purposes.…”

“…The optimized complexes with the X-ray crystal structure of COX-2 (PDB ID: 5COX) were used for docking purposes. 22 Each atom in both case the target and the lead compounds were imbued with Gasteiger charges. Prior to docking, a grid size of 40×40×40 for the protein was assigned to the binding site, the number of points in x, y, and z were used with a spacing of 1 Å to represent all putative active site residues that most prominent are HIS886 and HIS386.…”

Charge transfer in TiO2-based photocatalysis: fundamental mechanisms to material strategies

“…In this type of photocatalyst, the probability of the recombination of the excited electrons and holes is very high, and therefore, the rate of photocatalysis is slow and sluggish. 103,104 Alternatively, when a photocatalyst is coupled with another photocatalyst to form a heterojunction, the simplest charge separation mechanism is the type-II charge transfer mechanism, as shown in Fig. 4.…”