Brazilin from Caesalpinia sappan L. as a Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) Inhibitor: Pharmacophore-Based Virtual Screening, In Silico Molecular Docking, and In Vitro Studies
Table 3
Analysis of physicochemical properties of candidate compounds as a result of virtual screening.
No
Candidate compounds
Molecule weight (g/mol)
Total HBA
Total HBD
Rotatable bonds
LogP
1
Morindone
270.0528
5
3
0
1.88722
2
Gentisin
258.0528
5
2
1
2.366
3
Mesuaxanthone A
258.0528
5
2
1
2.366
4
Beta-phenethylamine
122.0964
1
3
2
0.471
5
Brazilin
286.0841
5
4
0
1.6149
6
Pterofuran
288.0998
5
2
3
2.7912
7
N-cis-feruloyltyramine
313.1314
5
3
6
2.4785
8
Bethanidine
183.1735
3
2
2
1.3615
9
6-Methoxykaempferol
318.074
7
4
2
1.8693
10
Gartanin
408.2512
6
4
4
1.7513
11
Alizarin
240.0423
4
2
0
1.8732
HBA: hydrogen bond acceptor. HBD: hydrogen bond donor.
