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 2

Candidate compounds of virtual screening results.

No	Candidate compounds	Molecule weight	Pharmacophore features	Pharmacophore-fitscore	Herb
1	Morindone	C15H10O5	2AR, 1H	35.34	Morinda citrifolia L
2	Gentisin	C14H10O5	2AR, 1H	35.33	Gentiana lutea L
3	Mesuaxanthone A	C14H10O5	1AR, 1H, 1HBD	35.22	Mesua ferrea L
4	Beta-phenethylamine	C8H12N	1AR, 1H, 1HBD	35.2	Sida cordifolia L
5	Brazilin	C16H14O5	1AR, 1H, 1HBD	35.19	Caesalpinia sappan L
6	Pterofuran	C16H16O5	2AR, 1H	35.11	Pterocarpus indicus willd
7	N-cis-feruloyltyramine	C18H10O5	1AR, 1H, 1HBD	35.07	Hibiscus tiliaceus L
8	Bethanidine	C10H17N3	1AR, 1H, 1HBD	35.03	Alternanthera sessilis (L.) R. Br. ex DC
9	6-Methoxykaempferol	C16H14O7	1AR, 1H, 1HBD	34.98	Carthamus tinctorius L
10	Gartanin	C23H24O6	2AR, 1H	34.98	Garcinia mangostana L
11	Alizarin	C14H8O8	2AR, 1H	34.95	Rubia cordifolia L

AR: aromatic ring, HBA: hydrogen bond acceptor, H: hydrophobic region, HBD: hydrogen bond donor.