Name: 5-Methyl-3,4-dihydroisoquinolin-1(2H)-oneOn November 8, 2001 ,《Modeling of Poly(ADP-ribose)polymerase (PARP) Inhibitors. Docking of Ligands and Quantitative Structure-Activity Relationship Analysis》 appeared in Journal of Medicinal Chemistry. The author of the article were Costantino, Gabriele; Macchiarulo, Antonio; Camaioni, Emidio; Pellicciari, Roberto. The article conveys some information:
Poly(ADP-ribose)polymerase-1 (PARP-1) is a nuclear enzyme that has recently emerged as an important player in the mechanisms leading to postischemic neuronal death, and PARP inhibitors have been proposed as potential neuroprotective agents. With the aim of clarifying the structural basis responsible for PARP inhibition, the authors carried out a computational study on 46 inhibitors available through the literature. Our computational approach is composed of three parts. In the first one, representative PARP inhibitors have been docked into the crystallog. structure of the catalytic domain of PARP by using the Autodock 2.4 program. The docking studies thus carried out have provided an alignment scheme that has been instrumental for superimposing all the remaining inhibitors. Upon the basis of this alignment scheme, a quant. structure-activity relation (QSAR) anal. has been carried out after electrostatic and steric interaction energies have been computed with the RECEPTOR program. The QSAR anal. yielded a predictive model able to explain much of the variance of the 46-compound data set. The inspection of the QSAR coefficients revealed that the major driving force for potent inhibition is given by the extension of the contact surface between enzyme and inhibitors while electrostatic energy and hydrogen bonding capability play a minor role. Finally, the projection of the QSAR coefficients back onto the x-ray structure of the catalytic domain of PARP provides insights into the role played by specific amino acid residues. This information will be useful to address the design of new selective and potent PARP inhibitors. In addition to this study using 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one, there are many other studies that have used 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one(cas: 129075-56-5Name: 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one) was used in this study.
5-Methyl-3,4-dihydroisoquinolin-1(2H)-one(cas: 129075-56-5) belongs to isoquinoline.Name: 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one Isoquinoline is a structural isomer of quinoline, and quinoline derivatives are fused ring compounds of pyridine and benzene rings, which have antiseptic, antipyretic and anti-cyclic properties, and can be used as antimalarial drugs and for the preparation of other antimalarial medicine.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem