New discoveries in chemical research and development in 2021. 5959-52-4, Name is 3-Amino-2-naphthoic acid, molecular formula is C11H9NO2, Recommanded Product: 3-Amino-2-naphthoic acid, belongs to naphthyridine compound, is a common compound. In a patnet, author is Sargolzaei, Mohsen, once mentioned the new application about 5959-52-4.
DNA binding position and binding affinity of drugs are important information that helps medicinal chemists in synthesis of new drugs. We used molecular docking and molecular dynamics simulation to reveal binding strength of thieno[2,3-b]benzo[1,8]naphthyridine derivatives to DNA. Molecular docking showed that molecules with more steric hindrance select groove position in DNA structure. Other molecules are intercalated between base pairs of GC and AT. Restrained electrostatic potential (RESP) charges, root mean square deviation (RMSD), and total potential analyses were performed. RMSD and total potential analyses showed that all simulations have stability for MMGBSA analysis. Binding affinity of all drugs was derived via MMGBSA analysis. Thermodynamics analysis showed that binding affinity of groove binding drugs is less than that of intercalating ones. Also, it was found that a linear relationship exists between RESP charges and Delta G (pred). Additionally, our results demonstrated the highest affinity for molecules carrying substituent groups of-OCH3 and-CH3.
Future efforts will undeniably focus on the diversification of the new catalytic transformations. In my other articles, you can also check out more blogs about 5959-52-4. Recommanded Product: 3-Amino-2-naphthoic acid.
Reference:
1,8-Naphthyridine – Wikipedia,
,1,8-Naphthyridine | C8H6N2 – PubChem