The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2-Amino-6-methylpyrimidine-4-thiol(SMILESS: SC1=CC(C)=NC(N)=N1,cas:6307-44-4) is researched.SDS of cas: 17927-65-0. The article 《Inhibition studies of Pyrimidine class of compounds on Enoyl-ACP reductase enzyme》 in relation to this compound, is published in Journal of Computer Science & Systems Biology. Let’s take a look at the latest research on this compound (cas:6307-44-4).
Present work is aimed to identify and understand the inhibiting nature of Pyrimidine class of compounds to enoyl acyl carrier protein reductase (Enoyl-ACP reductase), which is one of the main receptor proteins used in drug discovery for screening anti-leprosy agents. Series of Pyrimidine based compounds are virtually designed using the mol. mechanic technique. The designed mols. were docked using with crystal structure of Enoyl-ACP reductase (PDB ID: 2NTV) using Autodock mol. docking software. The method uses rigid-protein and flexible ligand-techniques to acquire maximum conformations of ligand mols. The docking results were evaluated using the acquired binding energy values for each ligand-protein complex. Those mols. having higher neg. binding energy values with higher hydrogen bonds are selected for further anal. The selected mols. show better hydrophobic, electrostatic and steric interactions with receptor protein. It is reported that the presence of -CH2OH at R1 and -C6H5 at R2 and R3 positions enhance the neg. binding energy (ΔG kcal mol-1) values. Particularly -OC6H5 at R1 and -OH at R2 help in increasing the interactions between ligand and protein. The results show the mol. level interactions and inhibit the receptor protein.
The article 《Inhibition studies of Pyrimidine class of compounds on Enoyl-ACP reductase enzyme》 also mentions many details about this compound(6307-44-4)Formula: C5H7N3S, you can pay attention to it, because details determine success or failure
Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com