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. 2022 Mar 21;12(14):8815–8832. doi: 10.1039/d1ra08771a

Molecular docking of bakuchiol with different targets.

S. no. Target Structure Hydrogen boning with residue Hydrophobic bonding with residue Reference
1 DNA polymerase (alpha) graphic file with name d1ra08771a-u4.jpg Asp1004 DG111, DC11, Gly958, Tyr865 and Tyr957 35a
2 BthTX-II (2OQD) graphic file with name d1ra08771a-u5.jpg Asp48 and Cys44 Gly6, Ala17, Ile18, Tyr21, Tyr27, Gly29, Trp30, and His47 35b
3 Transcriptional activator protein (LasR) graphic file with name d1ra08771a-u6.jpg Asp73, Tyr56 and Tyr64 Ala50, Ala 127, Ile52, Leu36, Leu125, Cys79, and Val76 30
4 Estrogen receptor 1 alpha (Esr1) graphic file with name d1ra08771a-u7.jpg Glu353 and Arg394 Leu391, Phe404, Leu387, Leu346, Met421, Ile424, Leu525 and Gly521 34
5 Hematopoietic cell kinase (Hck) graphic file with name d1ra08771a-u8.jpg Met341 Leu273, Phe278, Val281, Val323, Leu393 and Ala403 35c
6 Mitogen-activated protein kinasep (p38α) graphic file with name d1ra08771a-u9.jpg Met109 Val30, Tyr35, Val38, Ala51, Leu75, Ile84, Leu167, and Leu171 35c
7 Tyrosinase inhibitors (2Y9X) graphic file with name d1ra08771a-u10.jpg His60 His84, His93, His243, His258, His294, His295, Phe291 and Phe263 35d