Current Chemical Biology最新文献

{"title":"QSAR Modeling of Styrylquinoline Derivatives as HIV-1 integrase inhibitors","authors":"Mouad Mouhsin, Samir CHTITA, M. Mbarki, M. Oubenali, M. Echajia, T. E. Ouafy, A. Gamouh","doi":"10.2174/2212796816666220318093435","DOIUrl":"https://doi.org/10.2174/2212796816666220318093435","url":null,"abstract":"\u0000\u0000AIDS is a complicated disease, and the underlying complication makes a total cure impossible. This demands the vigorous need of suitable anti-HIV agents. Styrylquinoline, a quinolone derivative emerged as a potent HIV-IN inhibitor.\u0000\u0000\u0000\u0000construct an easily transferable and reproducible model that relates the biological activities of styrylquinoline derivatives to their molecular descriptors.\u0000\u0000\u0000\u00002D Quantitative structure–activity relationship (QSAR) studies were carried\u0000out on a series of 36 styrylquinoline derivatives.\u0000\u0000\u0000\u0000The technique of recursive feature elimination with random forests was used to select the descriptors rich in information regarding biological activity. The selected descriptors were used in QSAR studies based on multiple linear regression (MLR) and multiple nonlinear regression (MNLR). The performance of models was evaluated by internal and external validations. The values of R_pred^2 and Q_LOO^2for the MLR model are 0.814 and 0.713 respectively, while the MNLR model has R_pred^2 and Q_LOO^2values of 0.810 and 0.699 respectively.\u0000\u0000\u0000\u0000The information obtained from 2D-QSAR models will aid in gaining a better understanding of the structural requirements for creating novel HIV-IN inhibitors.\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82951644","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":"Ethnopharmacology and biological activities of Aristolochia longa -Review","authors":"Mustapha Madani, H. Zinelabidine, A. Hafid, Mostfa Khouili, L. Bouissane","doi":"10.2174/2212796816666220307104606","DOIUrl":"https://doi.org/10.2174/2212796816666220307104606","url":null,"abstract":"\u0000\u0000Aristolochia longa is a plant belonging to the genus Aristolochia, family Aristolochiaceae, whose rhizomes represent the most important part used in the pharmaceutical field mainly due to its richness in bioactive molecules. Several investigations have shown numerous biological properties including antibacterial, antifungal, anti-inflammatory, antioxidant and anti-cancer activities. Besides, they also isolated and structure elucidated of many chemical components such as alkaloids, glycosides, phenolic compounds, tannins, flavonoids, terpenoids and saponins. However, Aristolochia longa is still not enough investigated. Therefore, more studies should take place to discover other biological activities of Aristolochia longa, as well as those of other species from the same genus and identify compounds responsible of these activities.\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80665685","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":"Synthesis and characterization of Selenium containing Schiff Bases: The Selenosemicarbazones","authors":"Anuraj S. Kshirsagar, P. Khanna","doi":"10.2174/2212796816666220223145742","DOIUrl":"https://doi.org/10.2174/2212796816666220223145742","url":null,"abstract":"\u0000\u0000Many organoselenium compounds are well known for their application in various fields. However, some of the organoselenium compounds like selenosemicarbazones because of synthesis difficulties are not much explored. Herein we present synthesis and characterization of five different new selenosemicarbazones.\u0000\u0000\u0000\u0000Synthesis and characterization of novel selenosemicarbazones, a type of the Schiff bases.\u0000\u0000\u0000\u0000Selenosemicarbazones are synthesized by single step, acid catalyzed condensation reaction between ketones and hydrazine hydrate in presence of potassium selenocyanate (KSeCN).\u0000\u0000\u0000\u0000Butyrophenone, 4-phenyl 2-butanone, 2-acetonaphthone, 4-nitroacetophenone and menthone were reacted with in-situ generated selenosemicarbazide which led to the formation of respective selenosemicarbazones. These organoselenium derivatives of Schiff bases are characterized by mass spectrometry, proton, carbon and selenium NMR.\u0000\u0000\u0000\u0000Butyrophenone, 4-phenyl 2-butanone, 2-acetonaphthone, 4-nitroacetophenone and menthone selenosemicarbazones are synthesized with yield varied in between 44 to 65%. The strategy involves, one pot synthesis of selenosemicarbazone without isolation of toxic selenosemicarbazide.\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91118930","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":"MgAl2O4 spinel-type as highly efficient catalyst for one-pot synthesis of 4H-pyrans","authors":"M. Dib, Marieme Kacem, S. Talbi, H. Ouchetto, Khadija Ouchetto, A. Essoumhi, A. Hafid, M. Khouili","doi":"10.2174/2212796816666220111111638","DOIUrl":"https://doi.org/10.2174/2212796816666220111111638","url":null,"abstract":"\u0000\u0000Pyran is an heterocyclic oxygen-containing compound that displays a wide range of therapeutic activities. Additionally, pyran is also one of the important structural subunits widely found in pharmaceuticals products. This makes it a recent focus for researchers from the industry and academic institutions. Herein, we reported an efficient and environmentally friendly one-pot strategy for the synthesis of bioactive 4H-pyran compounds via a multicomponent reaction of ethyl acetoacetate, malononitrile and substituted aromatic aldehydes in the presence of the heterogeneous spinel catalyst ( MgAl2O4 ) under mild conditions (room temperature and green solvents). The MgAl2O4 nanocatalyst was prepared from Mg/Al-LDH with a molar ratio 3 of Mg2+/Al3+ by heat treatment at 800°C. The samples were studied by a various characterization techniques such as XRD, TG-dTG, FT-IR and N2 adsorption-desorption. Good to excellent yields and facile separation of the catalyst from the reaction mixture are two of the most appealing features of this approach. Thus, bioactive molecules with pyran units may have fascinating biological properties.\u0000\u0000An efficient and green strategy for the one-pot synthesis of bioactive 4H-pyran compounds has been described. The pyrans heterocycles were produced by multicomponent reaction of ethyl acetoacetate, malononirile and substituted aromatic aldehydes in the presence of MgAl2O4 spinel nanocatalyst under mild conditions (room temperature and green solvents). MgAl2O4 nanocatalytst was prepared from Mg/Al-LDH with a molar ratio 3 of Mg2+/Al3+ by thermal treatment at 800°C. The samples were investigated by various characterization techniques such as XRD, TG-dTG, FT-IR and N2 adsorption-desorption. The following are the appealing qualities of this unique strategy including good to exceptional yields, and ease of separation of catalyst from the reaction mixture. Thus, the obtained bioactive compounds containing pyrans motif can be exhibiting interested biological activities.\u0000\u0000\u0000\u0000The substituted 4H-pyran compounds were carried out by condensation reaction of substituted aromatic aldehydes, ethyl ethyl acetoacetate and malononirile by using MgAl2O4 nanocatalyst under sustainable conditions.\u0000\u0000\u0000\u0000To develop an efficient methodology for synthesis of 4H-pyran heterocyclic molecules may have interesting applications in biology using a heterogeneous and easily synthesized catalyst.\u0000\u0000\u0000\u0000This procedure outlines the synthesis of bioactive compounds in good yields and with ease of catalyst extraction from the reaction mixture under sustainable reaction conditions.\u0000\u0000\u0000\u0000In conclusion, it is important to reiterate that a spinel nanostucture has been successfully prepared and fully characterized using different physicochemical analysis methods. The catalytic activity of this heterogeneous catalyst was examined through the one-pot condensation of aryl benzaldehyde, malononitrile and ethyl acetoacetate. Therefore, we have developed a green method for the preparati","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81925136","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":"Evaluation effects of Quercetin on streptozotocin-treated RINm5F pancreatic β-cells in vitro","authors":"Maryam Mazraesefidi, Maryam Mohammad Sadeghipour, H. Khorramdelazad, Mahdi Mahmoodi, A. Khoshdel, M. Fahmidehkar, Reza Hosseiniara, M. Hajizadeh","doi":"10.2174/2212796816666211223101206","DOIUrl":"https://doi.org/10.2174/2212796816666211223101206","url":null,"abstract":"\u0000\u0000 Quercetin is a naturally occurring phenolic compound abundantly present in plants as a secondary metabolite. The purpose of this study was to investigate the effect of quercetin on improving RINm5F β-insulinemia cell viability, glucose-stimulated insulin secretion (GSIS), and cell insulin content in the presence or absence of streptozotocin (STZ).\u0000\u0000\u0000\u0000This experimental study was conducted on RINm5F β-insulinemia cell line. The cell viability was evaluated by MTT assay. The necrosis was confirmed by flowcytometry and insulin ELISA kit was used to measure the GSIS level and cell insulin content. It should be noted that for testing of cells by 50μM of quercetin, simultaneous treatment and pre-treatment of quercetin were performed in the presence of STZ (20mM).\u0000\u0000\u0000\u0000The quercetin was able to improve the viability of RINm5F cells in the presence of STZ and to increase the GSIS level and cell insulin content under STZ and glucotoxic conditions\u0000\u0000\u0000\u0000 The quercetin seems to have beneficial effects on β-cells, especially the synthesis and secretion of insulin. In addition to the therapeutic effect, given the low toxicity of this flavonoid and the results of this study, the quercetin as a preventive agent may play an important role in maintaining the health of β-cells in people at risk of diabetes.\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82512765","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":"Detection of oncometabolite nicotine imine in the nail of oral cancer patients and predicted as an inhibitor of DNMT1","authors":"Anwesha Dutta, Ajay Kumar, K. Lokhande, M. Mitruka, K. Swamy, J. Pal, S. Sarode, N. Sharma","doi":"10.2174/2212796816666211223105911","DOIUrl":"https://doi.org/10.2174/2212796816666211223105911","url":null,"abstract":"\u0000\u0000Nicotine-metabolized product nicotine imine is suggested to play a role in metabolic changes in oral cancer. There is a significant gap in the detection of oncometabolite nicotine imine in biological fluids and nails of oral cancer patients. Oncometabolites are designated as metabolites those are usually elevated in cancer cells over normal cells. Interestingly, a direct or indirect link is missing that establishes a role of nicotine imine in pro-cancer cellular events including global DNA hypomethylation, a potential metabolic-epigenetic axis in oral cancer.\u0000\u0000\u0000\u0000A novel vertical tube gel electrophoresis (VTGE) system assisted purification and liquid chromatography-high resolution mass spectrometry (LC-HRMS) based identification of nicotine imine in the nails of oral cancer patients. Further, nicotine imine was evaluated for its molecular interactions with various methyltransferases including DNA methyltransferase 1 (DNMT1) by molecular docking and molecular dynamics (MD) simulations. \u0000\u0000\u0000\u0000Data suggested the presence of nicotine imine in the nails of oral cancer patients. Molecular docking and MD simulations revealed a specific binding affinity by nicotine imine with DNMT1. Binding by nicotine imine is within the CXCC regulatory domain of DNMT1 including key residues as ARG690, PRO574, VAL658, PRO692 and ALA695. Similar binding residues are displayed by DNMT1 inhibitor 5'-Aza-2'-deoxycytidine. \u0000\u0000\u0000\u0000Nicotine imine is suggested as a predictive biomarker for oral cancer patients in nails and this finding is a first report. Molecular docking and dynamics simulation propose the role of nicotine imine as an inhibitor of DNMT1. This work supports the involvement of synergistic pro-tumor metabolic-epigenomic axis by nicotine imine that may contribute towards potential mutagenesis of normal squamous epithelium. \u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83828116","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":"Solution Tetrahydrobiopterin Radical vs. the Enzyme-Bound Radical: A Paramagnetic Reconciliation","authors":"Yaser Nejaty Jahromy","doi":"10.2174/2212796816666211221095934","DOIUrl":"https://doi.org/10.2174/2212796816666211221095934","url":null,"abstract":"\u0000\u0000 Nitric oxide synthase (NOS) catalyzes the formation of nitric oxide (NO) and citrulline from L-arginine, dioxygen (O2), and nicotinamide adenine dinucleotide phosphate (NADPH) in a two-step reaction, with the enzyme-bound intermediate Nω-hydroxy-L-arginine (NHA). Previous electron paramagnetic resonance (EPR) studies of NOS reaction have shown that (6R, 1'R, 2'S)-6-(l',2'-dihydroxypropyl)-5,6,7,8-tetrahydropterin (H4B) acts as a single electron donor in both steps of the reaction, resulting in the transient generation of a tetrahydropterin cation radical (H4B•+).\u0000\u0000\u0000\u0000\u0000H4B•+ can also be chemically generated in strongly acidic solutions. EPR studies of chemically generated H4B•+ and similar pterin radicals date back to the 1960s. However, the reported paramagnetic parameters of H4B•+ in NOS do not seem to match the corresponding reported parameters for either H4B•+ or other pterin centered radicals chemically generated in solution. In particular, the rather isotropic hyperfine coupling of ca. 45 MHz for 1H6 of H4B•+ in NOS is at least 15 MHz larger than that of H4B•+ or any other previously studies pterin solution radical. In the work reported here, a combination of 9.5 - 9.8 GHz contentious wave (cw-) EPR, 34GHz 1H electron nuclear double resonance (ENDOR), spectral simulation and Density Functional Theory (DFT) calculations were used to investigate this seeming discrepancy.\u0000\u0000\u0000\u0000\u0000We demonstrated that the differences in the paramagnetic parameters of the chemically generated H4B radicals in solutions and those of the H4B radicals in NOS are consistent with the presence of two different conformers of the same cation radical in the two media. \u0000\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75898562","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":"Network analysis of Dengue NS1 interacting core human proteins driving dengue pathogenesis","authors":"E. Elumalai, S. Muthuvel","doi":"10.2174/2212796816666211216115753","DOIUrl":"https://doi.org/10.2174/2212796816666211216115753","url":null,"abstract":"\u0000\u0000 We aimed to identify critical human proteins involved in cathepsin L regulation\u0000\u0000\u0000\u0000\u0000 It has been shown that Dengue Virus (DENV) NS1 activates cathepsin L (CTSL). The CTSL activates heparanase, which cleaves heparan sulfate proteoglycans and causes dengue pathogenesis. NS1 directly interacts with PTBP1 and Gab proteins. Gab protein activates the Ras signaling pathway. Still, no known direct interaction partners are linking GAB1 to cathepsin L.\u0000\u0000\u0000\u0000\u0000 Our objective includes three main points.1-Network analysis of NS1 interacting human proteins 2- Identification of protein-drug and protein-disease interactions 3- Identification of core proteins involved in cathepsin L regulation. \u0000\u0000\u0000\u0000\u0000 We collected NS1 interacting Human proteins from DenHunt, Int-Act Molecular Interaction Database, Virus Mentha, Virus Pathogen Database and Analysis Resource (ViPR), and Virus MINT. We employed Pesca, cytohubba, and centiscape as the significant plug-ins in Cytoscape for network analysis. To study protein-diseases and protein-drugs interaction, we used NetworkAnalyst.\u0000\u0000\u0000\u0000\u0000 Based on the prior knowledge on the interaction of NS1 with GAB1 and PTBP1 human proteins, we found several core proteins that drive dengue pathogenesis. The proteins EED, NXF1, and MOV10, are the mediators between PTBP1 and CTSL. Similarly, DNM2, GRB2, PXN, PTPRC, and NTRK1 mediate GAB1 and PTBP1. The common first neighbors of MOV10, NXF1, and EED were identified, and the common primary pathways in all three subnetworks were mRNA processing and protein translation. The common interaction partners were considered for drug and disease network analysis. These proteins were; PARP1, NFKB2, HDAC2, SLC25A4, ATP5A1, EPN1, CTSL, UBR4, CLK3, and ARPC4. PARP1 was the highly connected node in the protein-drug network. The highest degree protein, LMNA, was associated with many diseases. The NXF1 is connected with LMNA. Here, we reported one essential protein, namely, NXF1 protein, which links PTBP1 with CTSL. The NXF1 is also connected with TPM3, which is connected to CTSL.\u0000\u0000\u0000\u0000\u0000 We listed functionally important proteins which are involved in cathepsin L activation. Based on network properties, we proposed, NXF1 and TPM3 are the important high centrality proteins in dengue infection.\u0000\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82952261","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":"The effect of dipeptidyl nitrile derivatives on pancreatic ductal adenocarcinoma cells in vitro","authors":"Sabrina Mendes Botelho, Fernanda dos Reis Rocho, Lorenzo Cianni, C. Montanari, A. Leitão","doi":"10.2174/2212796815666211214111243","DOIUrl":"https://doi.org/10.2174/2212796815666211214111243","url":null,"abstract":"\u0000\u0000\u0000This study aims to evaluate the bioactivity of dipeptidyl nitrile inhibitors of human cysteine cathepsins that could work as anticancer agents in a drug discovery and development project.\u0000\u0000\u0000\u0000\u0000Human lysosomal cysteine proteases promote cancer progression, migration, and metastasis, targeted by inhibitors.\u0000\u0000\u0000\u0000\u0000Here, 19 cysteine protease inhibitors known as dipeptidyl nitriles were tested using MIA PaCa-2 pancreatic cancer cells and Balb/3T3 clone A31 non-tumoral mouse fibroblasts.\u0000\u0000\u0000\u0000\u0000In vitro assays evaluated cell migration, colony formation, inhibition of the enzymatic activity in cell lysates, and combination therapy with gemcitabine.\u0000\u0000\u0000\u0000\u0000There were mixed results; the inhibitors reduced the number of colonies but did not affect the total area. Cells migrated despite enzyme inhibition by Neq0709 and Neq0712. As expected, the compounds were non-cytotoxic; they improved the potency of gemcitabine in the combined therapy assay, especially for Neq0707.\u0000\u0000\u0000\u0000\u0000In summary, our findings revealed the complexity of dealing with the translation from biochemical to cell-based assays in the hit-to-lead step.\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82941700","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":"Molecular docking of the Cardenolides of Asclepias subulata in the human p53 protein reveals an interaction in the cleft of the Y220C mutant","authors":"I. Valenzuela-Chavira, Salvador Meneses-Sagrero, A. Arvizu-Flores, J. Hernández-Paredes, L. Rascón-Valenzuela, C. Velázquez-Contreras, R. Robles-Zepeda","doi":"10.2174/2212796815666211026112056","DOIUrl":"https://doi.org/10.2174/2212796815666211026112056","url":null,"abstract":"\u0000\u0000The objective of the present study is to use docking and ADME analysis to determine if the cardenolides of Asclepias subulata are potential stabilizing drugs of the p53-Y220C mutant. \u0000\u0000\u0000\u0000\u0000Two different receptors, wild-type p53, and the mutant p53-Y220C, were used for docking. Three independent stochastic series were performed, with 60,000 poses considered, and the 30 best poses were selected. ADME analysis was performed using SwissADME. \u0000\u0000\u0000\u0000\u0000Docking experiments revealed that corotoxigenin 3-O-glucopyranoside and calotropin interact with the cleft, so they were considered potential stabilizers of the p53-Y220C mutant comparable to the control drug 9H5, which was able to predict a position very similar to that already reported in the crystallographic structure. The ADME predicted that calotropin and desglucouzarin have more favorable pharmacokinetic parameters. Both molecules are predicted to be absorbed from the GIT. \u0000\u0000\u0000\u0000\u0000Calotropin of A. subulata is predicted to be a potential drug for p53-Y220C, because it binds to the cleft of the mutant and has favorable pharmacokinetic parameters. Corotoxigenin 3-O-glucopyranoside also binds to the Y220C cleft, but had less favorable pharmacokinetic parameters. These results have a future impact since calotropin could be used for the treatment of some types of cancer.\u0000\u0000","PeriodicalId":10784,"journal":{"name":"Current Chemical Biology","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90366139","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}