Evidence-Based Complementary and Alternative Medicine

Research Article

Pharmacological Mechanism of Shen Huang Chong Ji for Treating Alzheimer’s Disease Based on Network Pharmacology and Experimental Validation

Table 3

Molecular docking of core target genes and quercetin.


Gene name kcal/mol	PDB ID	Interactions	Cohesive energy

HSP90AA1	6tn5	van der Waals, conventional hydrogen bond, carbon hydrogen bond, pi-sigma, pi-sulfur, pi-alkyl	−9.0
AKT1	3mv5	van der Waals, conventional hydrogen bond, unfavorable donor-donor, pi-cation, pi-anion, pi-donor hydrogen bond, amide-pi stacked	−8.1
MAPK1	3sa0	van der Waals, conventional hydrogen bond, carbon hydrogen bond, unfavorable donor-donor, unfavorable acceptor- acceptor, pi-sigma, pi-sulfur, pi-alkyl	−7.4
JUN	1jnm	van der Waals, conventional hydrogen bond, unfavorable donor-donor, unfavorable acceptor- acceptor, pi-alkyl	−5.3
RELA	6qhl	van der Waals, conventional hydrogen bond, carbon hydrogen bond, pi-pi stacked	−8.1
MAPK14	3lff	van der Waals, conventional hydrogen bond, carbon hydrogen bond, pi-anion, pi-sigma, pi-alkyl	−9.1
ESR1	3os8	van der Waals, conventional hydrogen bond, carbon hydrogen bond,	−8.0
FOS	1s9k	van der Waals, conventional hydrogen bond, carbon hydrogen bond, pi-pi T-shaped, pi-alkyl	−8.0
IL-6	4ni9	van der Waals, conventional hydrogen bond, pi-pi T-shaped, pi-alkyl	−6.3
MYC	5i4z	van der Waals, conventional hydrogen bond, unfavorable acceptor- acceptor, pi-pi T-shaped, pi-alkyl	−6.0
CDKN1A	5e0u	van der Waals, conventional hydrogen bond, carbon hydrogen bond, pi-anion, pi-sulfur, pi-alkyl	−7.0
RB1	2qdj	van der Waals, conventional hydrogen bond, carbon hydrogen bond, pi-sigma, pi-alkyl	−7.4
Caspase 3	3kjf	van der Waals, conventional hydrogen bond, unfavorable donor-donor, pi-cation, pi-donor hydrogen bond, pi-sulfur, pi-alkyl	−7.5
Caspase 9	2ar9	van der Waals, conventional hydrogen bond, unfavorable acceptor- acceptor, pi-cation, pi-donor hydrogen bond, pi-alkyl	−7.3
Caspase 8	3kjn	van der Waals, conventional hydrogen bond, unfavorable donor-donor, pi-cation, pi-donor hydrogen bond, pi-alkyl	−7.0
BAX	4bd6	van der Waals, pi-sigma, pi-pi T-shaped, pi-alkyl	−6.8
Bcl2	1ysw	van der Waals, conventional hydrogen bond, unfavorable donor-donor, pi-cation, pi-anion, pi-pi shaped, pi-alkyl	−7.2