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多肽序列转成SMILES

将多肽序列转成SMILES格式, 可用于分子对接的配体准备。

1. 输入多肽序列:

全长:0

2. 选择多肽类型:



关于PepSMI工具

用法: 该工具接受20种氨基酸作为输入，对大小写敏感（大写代表L-型氨基酸，小写代表D-型氨基酸）。除了20种氨基酸之外，还可以接受L-Diaminopropionic Acid (单字母: J) 和 L-Ornithine (单字母: O).

SMILES,全称是Simplified Molecular Input Line Entry System,是一种用于输入和表示分子反应的线性符号,是一种ASCII编码。SMILES强大的一点就是存在一种唯一的SMILES,使用标准的SMILES,分子的名字和结构是同义的,在唯一的SMILES里面,这也是通用的,世界上任何使用SMILES命名分子的人都会选择完全相同的名字。

可以用我们的SMILES转成3D结构模型工具将SMILES转成3D结构模型

引用PepSMI的文献

  • Shams R, Ito Y, Miyatake H. Development of an RHEB-Targeting Peptide To Inhibit mTORC1 Kinase Activity. ACS Omega. 2022 Jun 24;7(27):23479-23486. doi: 10.1021/acsomega.2c01865. PMID: 35847293; PMCID: PMC9280966.
  • Zhang J, Liang L, Shan Y, Zhou X, Sun B, Liu Y, Zhang Y. Antihypertensive Effect, ACE Inhibitory Activity, and Stability of Umami Peptides from Yeast Extract. J Agric Food Chem. 2023 Oct 9. doi: 10.1021/acs.jafc.3c04819. Epub ahead of print. PMID: 37812565.
  • Wang F, Sangfuang N, McCoubrey LE, Yadav V, Elbadawi M, Orlu M, Gaisford S, Basit AW. Advancing oral delivery of biologics: Machine learning predicts peptide stability in the gastrointestinal tract. Int J Pharm. 2023 Mar 5;634:122643. doi: 10.1016/j.ijpharm.2023.122643. Epub 2023 Jan 25. PMID: 36709014.
  • Wong FC, Ong JH, Kumar DT, Chai TT. In Silico Identification of Multi-target Anti-SARS-CoV-2 Peptides from Quinoa Seed Proteins. Int J Pept Res Ther. 2021;27(3):1837-1847. doi: 10.1007/s10989-021-10214-y. Epub 2021 Apr 9. PMID: 33867899; PMCID: PMC8034280.
  • Suo SK, Zheng SL, Chi CF, Luo HY, Wang B. Novel angiotensin-converting enzyme inhibitory peptides from tuna byproducts-milts: Preparation, characterization, molecular docking study, and antioxidant function on H2O2-damaged human umbilical vein endothelial cells. Front Nutr. 2022 Jul 22;9:957778. doi: 10.3389/fnut.2022.957778. PMID: 35938100; PMCID: PMC9355146.
  • Suo SK, Zhao YQ, Wang YM, Pan XY, Chi CF, Wang B. Seventeen novel angiotensin converting enzyme (ACE) inhibitory peptides from the protein hydrolysate of Mytilus edulis: isolation, identification, molecular docking study, and protective function on HUVECs. Food Funct. 2022 Jul 18;13(14):7831-7846. doi: 10.1039/d2fo00275b. PMID: 35770686.
  • Roque-Borda CA, Saraiva MMS, Macedo Junior WD, Márquez Montesinos JCE, Meneguin AB, Toledo Borges AB, Crusca Junior E, Garrido SS, de Almeida AM, Marchetto R, Chorilli M, Berchieri Junior A, Teixeira SR, Pavan FR, Vicente EF. Chitosan and HPMCAS double-coating as protective systems for alginate microparticles loaded with Ctx(Ile21)-Ha antimicrobial peptide to prevent intestinal infections. Biomaterials. 2023 Feb;293:121978. doi: 10.1016/j.biomaterials.2022.121978. Epub 2022 Dec 22. PMID: 36580719.
  • Zheng SL, Luo QB, Suo SK, Zhao YQ, Chi CF, Wang B. Preparation, Identification, Molecular Docking Study and Protective Function on HUVECs of Novel ACE Inhibitory Peptides from Protein Hydrolysate of Skipjack Tuna Muscle. Mar Drugs. 2022 Feb 27;20(3):176. doi: 10.3390/md20030176. PMID: 35323475; PMCID: PMC8954214.
  • Widyawati T, Yusoff NA, Bello I, Asmawi MZ, Ahmad M. Bioactivity-Guided Fractionation and Identification of Antidiabetic Compound of Syzygium polyanthum (Wight.)'s Leaf Extract in Streptozotocin-Induced Diabetic Rat Model. Molecules. 2022 Oct 12;27(20):6814. doi: 10.3390/molecules27206814. PMID: 36296407; PMCID: PMC9609764.
  • Cao X, Guo Y, Feng Y, Liu X, Yao F, Chen T, Tian L, Kang X. Recognition Receptor for Methylated Arginine at the Single Molecular Level. Anal Chem. 2023 May 2;95(17):6989-6995. doi: 10.1021/acs.analchem.3c00406. Epub 2023 Apr 21. PMID: 37083370.
  • Zhang J, Liang L, Shan Y, Zhou X, Sun B, Liu Y, Zhang Y. Antihypertensive Effect, ACE Inhibitory Activity, and Stability of Umami Peptides from Yeast Extract. J Agric Food Chem. 2023 Oct 9. doi: 10.1021/acs.jafc.3c04819. Epub ahead of print. PMID: 37812565.
  • Roque-Borda CA, Saraiva MMS, Macedo Junior WD, Márquez Montesinos JCE, Meneguin AB, Toledo Borges AB, Crusca Junior E, Garrido SS, de Almeida AM, Marchetto R, Chorilli M, Berchieri Junior A, Teixeira SR, Pavan FR, Vicente EF. Chitosan and HPMCAS double-coating as protective systems for alginate microparticles loaded with Ctx(Ile21)-Ha antimicrobial peptide to prevent intestinal infections. Biomaterials. 2023 Feb;293:121978. doi: 10.1016/j.biomaterials.2022.121978. Epub 2022 Dec 22. PMID: 36580719.
  • Wang F, Sangfuang N, McCoubrey LE, Yadav V, Elbadawi M, Orlu M, Gaisford S, Basit AW. Advancing oral delivery of biologics: Machine learning predicts peptide stability in the gastrointestinal tract. Int J Pharm. 2023 Mar 5;634:122643. doi: 10.1016/j.ijpharm.2023.122643. Epub 2023 Jan 25. PMID: 36709014.
  • Muthusamy K, Ramasamy G, Ravikumar C, Natesan S, Muthurajan R, Uthandi S, Kalyanasundaram K, Tiwari V. Exploring bixin from Bixa orellana L. seeds: quantification and in silico insights into its anti-cancer potential. J Biomol Struct Dyn. 2023 Oct 14:1-15. doi: 10.1080/07391102.2023.2268202. Epub ahead of print. PMID: 37837422.
  • Ella Mae Gamba, Lawrence Yves Uy, and Mary Ann Torio. Angiotensin I-Converting Enzyme Inhibitory and Antioxidative Activities of the Bioactive Peptides in the Crude Salt-Soluble Protein Hydrolysates of Pili Nut (Canarium ovatum Engl.) cv. Mayon Kernel. PHILIPP AGRIC SCIENTIST. 2023 Jun; Vol. 106 No. 2, 166-174; ISSN 0031-7454.