The main components of black ginger (BG, Kaempferia parviflora Wall. Ex Baker) show diverse biological effects, especially potential anticancer activity. Furthermore, in silico computational approaches offer a powerful strategy for discovering novel therapeutic candidates from medicinal plants, providing an innovative solution to address the increasing global burden of cancer.

Tentative identification of phytocompounds of BG extracts was performed using the LC-MS method. Thirty-five phytocompounds of BG were screened using molecular docking with AutoDock Vina software against eleven anticancer targets.

Five BG phytocompounds KP1, KP2, Viscumneoside VI, and 5-Hydroxy-7-methoxyflavone (5H7M) showed the strongest interactions with multiple anticancer targets compared to the reference drugs. KP1 showed good binding affinity (BA) against five targets (HDAC6 (−8.6 Kcal/mol), EGFR (−9.5 Kcal/mol), mTOR (−9.7 Kcal/mol), PI3K (−10.3 Kcal/mol), and PD1 (−7.9 Kcal/mol)). Meanwhile, Viscumneoside VI exhibited good BA against five targets (HDAC6, CDK2, EGFR, PI3K, and PD1 (−7.9 to −9.4 Kcal/mol)), and 5H7M showed good binding affinity against four targets (DHFR, PI3K, KDR, and PDL1 (−9.5 to 10.0 Kcal/mol)). In particular, KP2 showed good binding affinity and hydrogen bond (HB) formation against six targets, including KDR (−9.8 Kcal/mol) and five targets similar to KP1 (−8.3 to −9.9 Kcal/mol). Phytocompounds KP1, KP2, Viscumneoside VI, and 5H7M exhibited some interactions (HB, electrostatic, and hydrophobic) with amino acid residues of DHFR, HDAC6, CDK2, EGFR, PI3K, ALK, and KDR similar to the reference drugs. Furthermore, these phytocompounds showed good in silico ADMET profiles compared to anticancer drugs.

These potential phytocompounds need to be isolated, synthesized and researched more in-depth for the development of new cancer drugs, especially KP1 and KP2.