Naslov
Complementarity principle in terms of electron density for the study of EGFR complexes

Autori
Kandagalla, Shivananda ; Rimac, Hrvoje ; Potemkin, Vladimir A. ; Grishina, Maria A.

Izvornik
Future medicinal chemistry (1756-8919) 13 (2021), 10; 863-875

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
AlteQ method ; ChemoSophia ; complementarity ; EGFR ; electron density

Sažetak
The complementarity principle is a well- established concept in the field of chemistry and biology. This concept is widely studied as the lock-and-key relationship between two structures, such as enzyme and ligand interactions. These interactions are based on the overlap of electron clouds between two structures. In this study, a mathematical relation determining complementarity of intermolecular contacts in terms of overlaps of electron clouds was examined using a quantum orbital-free AlteQ method developed in-house for 64 EGFR–ligand complexes with experimentally measured binding affinity data. A very high correlation was found between the overlap of ligand and enzyme electron clouds and the calculated terms, providing a good basis for prognosis of bioactivity and for molecular docking studies.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Farmacija

POVEZANOST RADA