Chemical research careers are more diverse than they might first appear, as there are many different reasons to conduct research and many possible environments. 564-25-0, Name is (4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, SMILES is O=C(C1=C(O)[C@@H](N(C)C)[C@@]([C@@H](O)[C@@]2([H])C(C(C3=C(O)C=CC=C3[C@@H]2C)=O)=C4O)([H])[C@@]4(O)C1=O)N, in an article , author is Pasha, Fahran Ahmad, once mentioned of 564-25-0, Formula: https://www.ambeed.com/products/564-25-0.html.
Isothiazole-carboxamidines are potent ATP competitive checkpoint kinases (Chk2) inhibitors. Three-dimensional quantitative structure-activity relationship models were developed using comparative molecular field analysis and comparative molecular similarity indices analysis. The study was performed using three different geometrical methods. In geometrical method-1, molecules were fully optimized by PM3 Hamiltonian and aligned using common substructure. This alignment was subsequently used for Ligand-based comparative molecular field analysis and comparative molecular similarity indices analysis. In receptor-guided analyses, the receptor coordinates were obtained from public domine (PDB 2cn8). The molecule-7 was docked into receptor protein using FlexX and two plausible binding modes were identified. These modes were used as templates for geometrical method-2 and 3. These methods were used for 3D QSAR. The geometrical method-3-based comparative molecular field analysis (q (2) = 0.75, r (2) = 0.87 and r (2)(predict) = 0.81) and comparative molecular similarity indices analysis (q (2) = 0.90, r (2) = 0.96 and r (2)(predict) = 0.75) gave better result. The steric, hydrophobic and hydrogen bond donor fields effects significantly contribute to activity. In this way, the receptor-guided study presents a more detailed understanding about chk2 active site interactions. The study indicated some modifications to the active molecule which might be valuable to improve the activity.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com