Muddassar, M. Pasha, F. A. Yoo, Kyung Ho Lee, So Ha Cho, Seung Joo 2024-01-20T23:01:25Z 2024-01-20T23:01:25Z 2021-09-03 2008-08 0253-2964 https://pubs.kist.re.kr/handle/201004/133280 Pyrazine derivatives bind to b-RAF receptor which is important in cancer therapy. The ligand-receptor interactions have been studied by comparative molecular field analysis (CoMFA) and molecular docking methods. Applying conventional ligand-based alignment schemes for the whole set was not successful. However, QM and DFT results suggested that some ligands have electrostatic interaction while others have steric interactions. On the basis of these results, we divided the dataset into two subsets. Electrostatic effect was found to be important in one set while steric effect for the other. Best docking modes were obtained for each subset based on the available crystal structure. These receptor-guided CoMFA models propose an interesting possibility which is difficult to obtain otherwise. i.e., in one binding mode the electrostatic interaction plays a key role for one subset (q(2) = 0.46, r(2) = 0.98), while in another binding mode steric effect is important with another subset (q(2) = 0.43, r(2) = 0.74). English KOREAN CHEMICAL SOC KINASE INHIBITORS SUBSTITUTED UREAS BRAF GENE 3D QSAR CANCER ELECTRONEGATIVITY MUTATIONS DISCOVERY MELANOMA MPGES-1 Docking and quantum mechanics-guided CoMFA analysis of b-RAF inhibitors Article 1 BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.29, no.8, pp.1499 - 1504 BULLETIN OF THE KOREAN CHEMICAL SOCIETY 29 8 1499 1504 scie scopus kci ART001524988 000259292000015 2-s2.0-50449103457 Chemistry, Multidisciplinary Chemistry Article KINASE INHIBITORS SUBSTITUTED UREAS BRAF GENE 3D QSAR CANCER ELECTRONEGATIVITY MUTATIONS DISCOVERY MELANOMA MPGES-1 QSAR CoMFA DFT docking b-RAF