| 학회 | 한국공업화학회 |
| 학술대회 | 2022년 봄 (05/11 ~ 05/13, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 | 26권 1호 |
| 발표분야 | 포스터-생물공학 |
| 제목 | Combinatorial Effect of Ligand and Ligand-Binding Site Hydrophobicities on Binding Affinity |
| 초록 | Computational methods to study the protein-ligand interactions at amolecular level have been successful to a certain extent in predicting thepose, atomic interactions, etc., But the poor efficiency in estimating aprotein-ligand binding affinity is a crucial problem to be solved. Qualitativeanalysis of these interactions may lead to better insights into protein-ligandinteractions. In this study, we identified the hydrophobic/hydrophilic featuresof ligand and ligand-binding sites and correlated them with the experimentalaffinity of the protein-ligand complexes. The hydrophobic ligands bind tohydrophilic and hydrophobic pockets equally while hydrophilic ligands arespecific to hydrophilic pockets. The combination of hydrophobicligand-hydrophobic pockets prefers high-affinity values compared to othercombinations. |
| 저자 | Sriramulu Dinesh Kumar, 이선구 |
| 소속 | 부산대 |
| 키워드 | Protein-ligand interactions; Binding affinity; Hydrophobicity; logP; binding site; hydropathy index |
