In chemical reaction engineering, simulations are useful for investigating and optimizing a particular reaction process or system. 82-76-8, Name is 8-(Phenylamino)naphthalene-1-sulfonic acid, SMILES is O=S(C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1)(O)=O, belongs to naphthyridine compound. In a document, author is Patel, Brijesh, introduce the new discover, COA of Formula: https://www.ambeed.com/products/82-76-8.html.
Three-dimensional quantitative structure activity relationship (3D-QSAR) studies were performed for a series of ribonuclease H inhibitors using comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and docking studies. A large set of 33 different aromatic/heterocyclic N-hydroxy 1,8-naphthyridine 2-one analogs as Ribonuclease H inhibitors wher chosen for the present study. The naphthyridine ring of the n-hydroxy 1,8-naphthyridine 2-one gives the class of compounds which has the ability to chelate metal cations Mn2+ present in RNase H active. The conventional ligand-based 3D-QSAR studies were performed based on the low energy conformations employing database alignment rule. The ligand-based model gave q(2) values 0.663 and 0.512 and r(2) values 0.997 and 0.999 for CoMFA and CoMSIA respectively and the predictive ability of the model was also evaluated. The predicted r(2) values were 0.660 and 0.650 for CoMFA and CoMSIA, respectively. Docking studies were employed to bind the inhibitors into the active site to determine the probable binding conformation. N-hydroxy 1,8-naphthyridine 2-one binds an RNA: DNA substrate, the RT/RNA: DNA structure (PDB code: 1HYS) was superimposed on our RT/N-Hydroxy 1,8-Naphthyridine 2-one (3QLH) structure (residues Val442 to Asp443, Glu478, and Asp549). Present study indicates that the CoMFA and CoMSIA models along with molecular docking could be reliable to establish a suitable molecular model which may be used in the design of novel ribonuclease H inhibitors as leads.
The prevalence of solvent effects in heterogeneous catalysis in condensed media has motivated developing quantitative kinetic, their interactions with reaction intermediates and transition states. I hope my blog about 82-76-8 is helpful to your research. COA of Formula: https://www.ambeed.com/products/82-76-8.html.
Reference:
1,8-Naphthyridine – Wikipedia,
,1,8-Naphthyridine | C8H6N2 – PubChem