In-Silico Molecular Docking Study of Substituted Imidazo 1,3,4 Thiadiazole Derivatives: Synthesis, Characterization, and Investigation of their Anti-Cancer Activity

Abstract

Alternate derivatives, N-{[5-(substituted)-1, 3, 4-thiadiazole-2-yl] carbamothioyl} (3a-t), were developed and synthesized. These derivatives incorporate the 1, 3, 4-thiadiazole, and were specifically designed as a means to facilitate green chemistry practices. he synthesized compounds were subjected to molecular docking studies with the receptors of lipoxygenase-3 soybean complex in order to explore their potential as inhibitors for silencing hormone signaling in breast cancer (PDB Code-3k59) and antimicrobial doings (PDB Code-3ave). Compounds 3r Displayed heavy action against receptors of lipoxygenas-3 soybean complex for anti-inflammatory activity (PDB Code- 4tuk), Compounds 3p Displayed heavy action against inhibitors of NUDTs silence hormone signaling in Brest cancer (PDB Code-3k59) and Compounds 3n Displayed  heavy  action against microbial (PDB Code-3ave) for antimicrobial activity. These synthesized 3a-t compounds were inveterate through spectral characterization. The result showed significance for these compounds antimicrobial activity, anti-cancer activity and Comparison anti-inflammatory activity to standard drugs was used. PLS advanced method of analysis was opted for a set of 10 derivatives to figure out the co-relationship between hydrophobic, steric and electrostatic descriptors.