IPS Journal of Molecular Docking Simulations最新文献

{"title":"Molecular Docking of Phytocompounds of Lamiaceae Family Targeting the Oncogene Protein [PDB ID: 5p21]","authors":"Umarani Balakrishnan, S. Kaliyaperumal, Chukwuebuka Egbuna, C. J. Chikwendu, E. C. Destiny, Ebube Nnamdi Ibezim","doi":"10.54117/ijmds.v1i1.12","DOIUrl":"https://doi.org/10.54117/ijmds.v1i1.12","url":null,"abstract":"Traditionally, plants such as Mentha spicata, Plectranthus amboinicus, and Ocimum sanctum from lamiaceae are used for anticancer and other medicinal purposes. The present study deals with the analysis of binding affinity mechanism of 10 selected compounds (Apigenin, Benzaldehyde, Eugenol, Geraniol, Limonene, Luteolin, Vanillin, Niacin, Linoleic acid and Butyric acid) of a few plants belonging to lamiaceae family against the cancer targets oncogene protein (PDB I.D-5P21) using Autodock 4.0 software. Based on the result, most of the selected herbal lead compounds were effective on the target oncogene protein. Predominantly, Luteolin was showed maximum interaction with oncogene protein (binding score -7.83) followed by Apigenin (-7.65), Eugenol (-6.36), Niacin (-6.26) and Vanillin (-6.07). This result will be helpful to select the anticancer drugs from lamiaceae family effectively with low cost. Further, the selected significant compounds will be tested in in vitro and in vivo studies.","PeriodicalId":293087,"journal":{"name":"IPS Journal of Molecular Docking Simulations","volume":"9 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128043455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Proximicin A-C as prospective HER2-positive and negative breast cancer drugs: Molecular docking and in silico ADME modeling","authors":"T. Aung","doi":"10.54117/ijmds.v1i1.9","DOIUrl":"https://doi.org/10.54117/ijmds.v1i1.9","url":null,"abstract":"Breast cancer is the second leading cause of cancer-related death among women worldwide. Proximicin A-C are bioactive chemicals produced by the marine Verrucosispora strain, which have been shown to have potent cytostatic effect against human breast cancer [MCF 7]. HER2 (Human epidermal growth factor receptor 2) is a gene that has been linked to breast cancer development. The study’s goals are to (1) forecast the intensity of binding affinity and interactions between HER2 and proximicin A-C, and (2) analyze ADME characteristics of proximicin A-C (Absorption, Distribution, Metabolism, and Excretion). The CB-Dock web service was used to dock proximicin A-C and commonly used breast cancer medicines Neratinib (Nerlynx) and Talazoparib against HER2, and protein-ligand interaction findings were collected via the protein-ligand interaction profiler (PLP) web server. The SwissADME web server was used to investigate ADME properties of the substances. In terms of docking, proximicin A has a vina score of -8.6, proximicin B and C has a score of -10, Talazoparib has a vina score of -8.5, and Neratinib (Nerlynx) has a vina score of -10.2 on CB-Dock. This means that proximicin B and C bind to HER2 more strongly than proximicin A and Talazoparib. Furthermore, their high binding affinity is nearly equivalent to Neratinibs (Nerlynx). Talazoparib has a lower binding affinity for HER2 than proximicin A. With HER2, all three chemicals have a strong hydrogen bond and hydrophobic contact. SwissADME estimated that all three substances follow the Lipinski rule (RO5) and have a bioavailability score of 0.55. They don’t have any structural issue in medicinal chemistry (no alerts in PAINS and Brenk forecasts), and their synthetic accessibility scales range from 3 to 3.5. Only proximicin A, on the other hand, has the leadlikeness feature. All three drugs failed to cross the blood-brain barrier (BBB) in terms of pharmacokinetics. Proximicin A has a high absorption rate in the GI tract, whereas proximicin B-C has a low absorption rate in the GI tract (GI). Similarly, proximicin A is neither a P-gp substrate nor a CYP1A2, CYP2C19, CYP2C9, CYP2D6, or CYP3A4 inhibitor. Proximicin B-C, on the other hand, are P-gp substrates, and proximicin C is an inhibitor of all provided CYP enzymes, whilst proximicin B inhibits only three. Overall, proximicin A-C could be used as a possible breast cancer therapeutic candidate. Proximicin B-C will outperform proximicin A in terms of therapeutic efficacy. Proximicin A, on the other hand, will have better ADME qualities than Proximicin B-C. This study will provide the lead information for developing a new breast cancer medication with a good pharmacological profile.","PeriodicalId":293087,"journal":{"name":"IPS Journal of Molecular Docking Simulations","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125344037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}