docking

Tris(2,4-di-tert-butylphenyl)phosphate (TDTBPP) isolated from Vitex negundoL inhibits secretory phospholipase A2 (sPLA2). Tris(2,4-di-tert-butylphenyl)phosphate has anti-inflammatory activity.

Guanosine 5'-triphosphate trisodium salt (5'-GTP trisodium salt) activates signal-transducing G proteins involved in cellular processes such as proliferation, differentiation, and activation of intracellular kinase cascades. It regulates proliferation and apoptosis through the hydrolysis by small GTPases Ras and Rho, and plays a role in vesicle docking, fusion, and formation via Rab. Additionally, GTP serves as an energy-rich precursor for the biosynthesis of DNA and RNA.

Toyocamycin (Vengicide) is an adenosine analog produced by Actinomycetes, functioning as an XBP1 inhibitor and inhibiting IRE1α-induced ATP-dependent XBP1 mRNA cleavage (IC50: 80 nM), and induces apoptosis.

(1S)-Calcitriol (1α,25-Dihydroxy-3-epi-vitamin-D3), a natural metabolite of 1α,25-dihydroxyvitamin D3 (1α,25(OH)2D3), exerts potent actions through vitamin D receptor (VDR) activation, including the inhibition of keratinocyte growth and suppression of parathyroid hormone secretion [1].

Songorine (Napellonine) shows favorable anti-tumor activity in preliminary pharmacological verification trials including cell proliferation and molecular docking assays.

Perlolyrine (Tribulusterine) is a naturally occurring alkaloid with molecular docking capacity (-5.73 to -6.59 kJ mol) with MAPK1, MAPK14, and SRC, with potential anticancer and anti-inflammatory effects.