Complementarity principle in terms of electron density for the study of EGFR complexes (CROSBI ID 295694)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Kandagalla, Shivananda ; Rimac, Hrvoje ; Potemkin, Vladimir A. ; Grishina, Maria A.
engleski
Complementarity principle in terms of electron density for the study of EGFR complexes
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.
AlteQ method ; ChemoSophia ; complementarity ; EGFR ; electron density
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Podaci o izdanju
13 (10)
2021.
863-875
objavljeno
1756-8919
1756-8927
10.4155/fmc-2020-0265
Povezanost rada
Farmacija, Interdisciplinarne prirodne znanosti, Kemija