docking

Tris(2,4-di-tert-butylphenyl)phosphate (TDTBPP) 分离自 Vitex negundoL，可以抑制分泌性磷脂酶 A2 (sPLA2)。Tris(2,4-di-tert-butylphenyl)phosphate 具有抗炎活性。

Toyocamycin (Vengicide) 是放线菌类产生的腺苷类似物，为 X 盒结合蛋白 1 (XBP1) 抑制剂，抑制 IRE1α 诱导的 ATP 依赖性 XBP1 mRNA 的断裂，IC50值为 80 nM。它还诱导凋亡。

1-Ethyl-4-methylbenzene对t4 lysozyme具有分子对接活性(Kd=120μM),可用于生化实验和药物合成。

1-Ethyl-2-methylbenzene对t4 lysozyme具有分子对接活性（Kd=505μM）,可用于生化实验和药物合成。

PDK1-IN-RS2 inhibits the activation of the downstream kinases S6K1 by PDK1. PDK1-IN-RS2 is a mimic of the peptide docking motif (PIFtide) and is a substrate-selective PDK1 inhibitor (Kd: 9 μM).

Mcl-1 inhibitor20（compound 47）是一种针对Mcl-1的强效抑制剂，显示出对白血病的抗生物活性。它与Mcl-1的BH3结合槽发生作用（Ki=24 nM），有效占据其P1口袋，并与Lys234及Val249残基产生相互作用。此外，Mcl-1 inhibitor20展现出优异的微粒体稳定性、药物代谢动力学属性以及较低的心脏毒性。

GTP tritris 在细胞生理和化学过程中扮演多种关键角色，尤其在肌细胞分化及miRNA-肌肉调节因子的调控中起到增强作用。此外，它促进富含鸟苷及其衍生物的外泌体释放，并作为 RNA 合成的活化前体。在线粒体功能方面，GTP 通过协助蛋白质进入基质来启动肽合成，不仅助力甲酰甲硫氨酰-tRNA 与核糖体的结合，还推动多肽链的延长。它也作为磷酸盐及焦磷酸盐的载体，激活G蛋白信号转导路径，调节细胞的增殖与分化。GTP 的水解过程，特别是小 GTPases（如Ras与 Rho）的作用对于细胞的增殖和凋亡是必需的。同样，小 GTPase Rab 也是囊泡对接、融合与形成不可或缺的因素。GTP 不仅限于信号转导，还是 DNA 和 RNA 酶生物合成中的一个能量丰富的前体。

Holanamine，一种针对Leishmania donovani的抗利什曼病化合物，已被发现能非竞争性地抑制LdToP1B。对接研究表明，Holanamine通过与LTop1B大亚基的N末端和铰链区域的氢键和疏水作用，实现其抗利什曼病的活性。

VR17-04，Enisamium的一种代谢产物，能够阻止在RNA合成过程中GTP与UTP的嵌入。通过对接和分子动力学模拟揭示了其作用机制。这些研究成果表明，VR17-04可作为管理COVID-19的潜在抗病毒策略。

PSB-22269 是一种 GPR17 拮抗剂，其 Ki 值为 8.91 nM。它在 cAMP 和 G 蛋白激活实验中表现出显著的抑制作用。分子对接研究显示，PSB-22269 的结合位点包括带正电荷的精氨酸残基和一个疏水性口袋。PSB-22269 提供了一种用于促进髓鞘再生的研究方法，有望应用于多发性硬化症的研究领域。

Δ8-THC methyl ether (compound 3) 对CB2受体 (CB2 receptor) 的对接评分为-10.167 kcal mol，显示出良好的结合能力。此外，Δ8-THC methyl ether 在小鼠中具有抗伤害活性。

(5E)-7-Oxozeaenol is a resorcylic acid lactone that has been found in the fungus MSX 63935 and has enzyme inhibitory and anticancer activities.1,2 It inhibits TGF-β-activated kinase 1 (TAK-1; IC50 = 1.3 μM).1 (5E)-7-Oxozeaenol inhibits proliferation of MCF-7, H460, SF-268, HT-29, and MDA-MB-435 human cancer cells with IC50 values of 4.9, 1.2, 5.6, 4.4, and 5.5 μM, respectively.2 |1. Fakhouri, L., El-Elimat, T., Hurst, D.P., et al. Isolation, semisynthesis, covalent docking and transforming growth factor beta-activated kinase 1 (TAK1)-inhibitory activities of (5Z)-7-oxozeaenol analogues. Bioorg. Med. Chem. 23(21), 6993-6999 (2015).|2. Ayers, S., Graf, T.N., Adcock, A.F., et al. Resorcylic acid lactones with cytotoxic and NF-κB inhibitory activities and their structure-activity relationships. J. Nat. Prod. 74(5), 1126-1131 (2011).

(1S)-Calcitriol (1α,25-Dihydroxy-3-epi-vitamin-D3) is a natural metabolite of 1α,25-dihydroxyvitamin D3 (1α,25(OH)2D3). (1S)-Calcitriol exhibits potent vitamin D receptor (VDR)-mediated actions such as inhibition of keratinocyte growth or suppression of parathyroid hormone secretion[1]. 3‐epi‐Calcitroic acid is an end product of (1S)-Calcitriol (1α,25-Dihydroxy-3-epi-vitamin-D3; 3‐epi‐1a,25(OH)2D3) metabolism by rat CYP24A1[1]. [1]. Steve Y Rhieu, et al. Metabolic stability of 3-epi-1α,25-dihydroxyvitamin D3 over 1 α 25-dihydroxyvitamin D3: metabolism and molecular docking studies using rat CYP24A1. J Cell Biochem. 2013 Oct;114(10):2293-305.

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)

Roccellic acid is a lichen secondary metabolite that has been found in R. montagnei and has antibacterial and anticancer activities.1,2 It is active against the bacteria S. gordonii and P. gingivalis (MIC = 46.9 μg/ml for both).1 Roccellic acid (100 μg/ml) inhibits proliferation of MDA-MB-231, MCF-7, and DLD-1 cancer cells by 65.3, 75.8, and 87.9%, respectively.2 |1. Sweidan, A., Chollet-Krugler, M., Sauvager, A., et al. Antibacterial activities of natural lichen compounds against Streptococcus gordonii and Porphyromonas gingivalis. Fitoterapia 121, 164-169 (2017).|2. Mishra, T., Shukla, S., Meena, S., et al. Isolation and identification of cytotoxic compounds from a fruticose lichen Roccella montagnei, and it's in silico docking study against CDK-10. Rev. Bras. Farmacogn. 27(6), 724-728 (2017).

DSPE-PEG(2000)-amine is a PEGylated derivative of 1,2-distearoyl-sn-glycero-3-PE . It has been used in the synthesis of solid lipid and thermosensitive liposomal nanoparticles for the delivery of anticancer agents.1,2,3DSPE-PEG(2000)-amine has also been used in the synthesis of fluorescein isothiocyanate-loaded mesoporous silica nanoparticles for imaging applications.4It can be conjugated to a variety of functional molecules for improved cellular targeting and uptake of DSPE-PEG(2000)-amine-containing nanoparticles.4,5 1.Sloat, B.R., Sandoval, M.A., Li, D., et al.In vitro and in vivo anti-tumor activities of a gemcitabine derivative carried by nanoparticlesInt. J. Pharm.409(1-2)278-288(2011) 2.Abd-Rabou, A.A., Bharali, D.J., and Mousa, S.A.Taribavirin and 5-fluorouracil-loaded pegylated-lipid nanoparticle synthesis, p38 docking, and antiproliferative effects on MCF-7 breast cancerPharm. Res.35(4)76(2018) 3.Affram, K., Udofot, O., Singh, M., et al.Smart thermosensitive liposomes for effective solid tumor therapy and in vivo imagingPLoS One12(9):e0815116(2017) 4.Wang, L.-S., Wu, L.-C., Lu, S.-Y., et al.Biofunctionalized phospholipid-capped mesoporous silica nanoshuttles for targeted drug delivery: Improved water suspensibility and decreased nonspecific protein bindingACS Nano4(8)4371-4379(2010) 5.Wen, X., Wang, K., Zhao, Z., et al.Brain-targeted delivery of trans-activating transcriptor-conjugated magnetic PLGA lipid nanoparticlesPLoS One9(9):e106652(2014)

ARN24139 is a topoisomerase II poison (IC50= 7.3 μM in a topoisomerase II decatenation assay).1It inhibits proliferation of DU145, HeLa, and A549 cells (IC50s = 4.7, 3.8, and 3.1 μM, respectively). 1.Arencibia, J.M., Brindani, N., Franco-Ulloa, S., et al.Design, synthesis, dynamic docking, biochemical characterization, and in vivo pharmacokinetics studies of novel topoisomerase II poisons with promising antiproliferative activityJ. Med. Chem.63(7)3508-3521(2020)

Guanosine 5'-triphosphate trisodium salt (5'-GTP trisodium salt) 为G蛋白(G proteins)信号转导过程中的活化剂。

Songorine (Napellonine) 是从乌头属中分离出的一种二萜生物碱，具有抗癌、抗心律不齐和抗炎活性。它是大鼠脑中的GABAA 受体拮抗剂，有用于上皮性卵巢癌的研究潜力。

JWH-176 is a cannabimimetic indene hydrocarbon, exhibiting high affinity for the central cannabinoid (CB1) receptor (Ki= 26 nM), originally synthesized to investigate hydrogen bonding and aromatic stacking's roles in CB1 receptor docking studies. Intended for forensic and research applications, this compound's design facilitates the exploration of CB1 receptor interactions.

AChE BChE-IN-20 (compound 3m) 是一种有效针对乙酰胆碱酯酶 (AChE,IC50=34.81 µM) 和丁基胆碱酯酶 (BChE,IC50=20.66 µM) 的抑制剂.该化合物通过分子对接和动力学模拟,展现了与关键酶口袋的高亲和力以及良好的相互作用特性,潜在应用于阿尔兹海默病的相关研究.

Perlolyrine(Tribulusterine)是一种天然的生物碱，与MAPK1, MAPK14和SRC具有分子对接能力（−5.73~-6.59 kJ mol），具有潜在的抗癌和抗炎作用。