molecular docking

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.

1-Ethyl-4-methylbenzene exhibits molecular docking activity against T4 lysozyme (Kd = 120 μM) and can be used in biochemical experiments and drug synthesis.

1-Ethyl-2-methylbenzene has molecular docking activity against t4 lysozyme (Kd=505μM) and can be used in biochemical experiments and drug synthesis.

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.

VR17-04, a metabolite of Enisamium, inhibits the incorporation of GTP and UTP during RNA synthesis. Its mechanism of action was elucidated through docking and molecular dynamics simulations. These findings suggest that VR17-04 could serve as a potential antiviral strategy for managing COVID-19.

PSB-22269 is identified as a GPR17 antagonist with a Ki value of 8.91 nM. It exhibits significant inhibitory effects in cAMP and G protein activation assays. Molecular docking studies indicate that the binding site of PSB-22269 includes positively charged arginine residues and a hydrophobic pocket. PSB-22269 promotes myelin regeneration strategies, offering potential for multiple sclerosis research.

Antifungalagent 129 (Compound 4g) acts as an inhibitor against Rhizoctonia solani, with an EC50 value of 4.27 mg/L. It shows effective control of rice sheath blight in both in vitro and in vivo studies. Preliminary investigations using scanning electron microscopy, molecular docking, enzyme activity assays, and cytotoxicity tests suggest that Antifungalagent 129 may exert its inhibitory action by affecting the cell structure or physiological processes of Rhizoctonia solani. This compound has potential applications in agricultural research related to plant diseases caused by Rhizoctonia solani, such as rice sheath blight.

DEMAMP is an antioxidant with the ability to scavenge DPPH and H2O2 free radicals, exhibiting IC50 values of 0.60 and 0.48 mg/mL, respectively. Molecular docking simulations suggest that DEMAMP effectively inhibits NADPH oxidase and the SARS-CoV-2 proteins Mpro and RdRp. Additionally, ADMET analysis confirms its good oral bioavailability. DEMAMP is applicable in studies related to COVID-19.

(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].

Celecoxib carboxylic acid is an inactive metabolite of the COX-2 inhibitor celecoxib .1,2It is formed from celecoxib primarily by the cytochrome P450 (CYP) isoform CYP2C9. 1.Liu, H., Huang, X., Shen, J., et al.Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: Molecular docking and 3D QSAR analysesJ. Med. Chem.45(22)4816-4827(2002) 2.Kim, S.-H., Kim, D.-H., Byeon, J.-Y., et al.Effects of CYP2C9 genetic polymorphisms on the pharmacokinetics of celecoxib and its carboxylic acid metaboliteArch. Pharm. Res.40(3)382-390(2017)

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

AChE/BChE-IN-20 (compound 3m) serves as an inhibitor for both acetylcholinesterase (AChE, IC50=34.81 µM) and butyrylcholinesterase (BChE, IC50=20.66 µM). The affinity for the critical enzyme pockets and the favorable interaction profiles were established through molecular docking and kinetics simulation, making it relevant for the study of Alzheimer's disease.

1-Ethyl-2-methylbenzene (Standard) is the standard substance of 1-Ethyl-2-methylbenzene, and it is applicable for quantitative analysis, quality control, and related research in biochemical experiments. 1-Ethyl-2-methylbenzene has molecular docking activity against t4 lysozyme (Kd=505μM) and can be used in biochemical experiments and drug synthesis.

1-Ethyl-4-methylbenzene (Standard) is the standard substance of 1-Ethyl-4-methylbenzene, and it is applicable for quantitative analysis, quality control, and related research in biochemical experiments. 1-Ethyl-4-methylbenzene exhibits molecular docking activity against T4 lysozyme (Kd = 120 μM) and can be used in biochemical experiments and drug synthesis.

Notoginsenoside R4 (Standard) is a reference standard for research and analysis in studies involving Notoginsenoside R4. Notoginsenoside R4 is a ginsenoside obtainable from ginseng roots and participates in molecular docking interactions with core disease-related targets including STAT3, AKT1, HRAS, VEGFA, and CASP3, demonstrating favorable binding affinity. These docking results of Notoginsenoside R4, complemented by visualization analyses, highlight Notoginsenoside R4 as an important functional constituent of Panax notoginseng saponins (PNS) with mechanistic implications for anticancer and pro-apoptotic signaling regulation.

Jensenone is a derivative of acylphloroglucinol. Molecular docking studies have shown that Jensenone can bind with COVID-19 proteases. It can be utilized as an inhibitor of COVID-19 Mpro.

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.

Notoginsenoside R4 is a ginsenoside obtainable from ginseng roots and participates in molecular docking interactions with core disease-related targets including STAT3, AKT1, HRAS, VEGFA, and CASP3, demonstrating favorable binding affinity. These docking results of Notoginsenoside R4, complemented by visualization analyses, highlight Notoginsenoside R4 as an important functional constituent of Panax notoginseng saponins (PNS) with mechanistic implications for anticancer and pro-apoptotic signaling regulation.

3-Methyl-1H-pyrrole has a Kd value of 159 μM for t4 lysozyme, as determined by molecular docking, and is widely used in biochemical experiments and drug synthesis research.

TAX2 peptide is a novel dodecapeptide designed through molecular docking and simulation, originating from the sequence of the cell surface receptor CD47. As a selective antagonist of the TSP-1 (thrombospondin-1) and CD47 interaction, TAX2 peptide enhances the binding of TSP-1 to CD36. This disrupts the activation of VEGFR2 (vascular endothelial growth factor receptor 2), blocking downstream NO (nitric oxide) signaling and exhibiting anti-angiogenic properties. TAX2 peptide is useful for studying angiogenesis and tumor cell interactions within the tumor microenvironment.

OPBP-1 is a D-peptide identified through phage display screening, molecular docking, and molecular dynamics simulation. It possesses high stability, strong oral bioavailability, and significant antitumor activity. Its mechanism of action involves selectively binding to PD-L1, thereby effectively disrupting the PD-1/PD-L1 interaction. This disruption restores T cell function and downregulates the proportion of myeloid-derived suppressor cells (MDSCs), counteracting immune escape. Therefore, OPBP-1 is a candidate molecule for cancer immunotherapy research.