Turkish Computational and Theoretical Chemistry最新文献_第4页

Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives 合成异恶唑衍生物的结构、光谱、抗菌和抗癌研究

Turkish Computational and Theoretical Chemistry Pub Date : 2023-01-01 DOI: 10.33435/tcandtc.1270359

Elif Güney, K. Sayın

引用次数: 0

Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion (R)-4-menten-3- 1的电子结构对其受限旋转和反转的影响

Turkish Computational and Theoretical Chemistry Pub Date : 2023-01-01 DOI: 10.33435/tcandtc.1168638

I. Vakulin, E. Latypova, Rifkat Faatovi̇ch, Gumer Yusupovich Ishmuratov, G. R. Talipova

引用次数: 0

Mimic toxicity of Beta-blocker drugs by structural base descriptors 结构碱基描述符模拟β受体阻滞剂药物的毒性

Turkish Computational and Theoretical Chemistry Pub Date : 2023-01-01 DOI: 10.33435/tcandtc.1196259

Akshay Ti̇wari̇

引用次数: 0

In silico ADMET, toxicological analysis, molecular docking studies and Molecular dynamics simulation of Afzelin with potential antibacterial effects against Staphylococcus aureus 对金黄色葡萄球菌具有潜在抑菌作用的Afzelin进行了ADMET、毒理学分析、分子对接研究和分子动力学模拟

Turkish Computational and Theoretical Chemistry Pub Date : 2023-01-01 DOI: 10.33435/tcandtc.1196422

E. Lanez, T. Lanez, N. Zegheb

{"title":"In silico ADMET, toxicological analysis, molecular docking studies and Molecular dynamics simulation of Afzelin with potential antibacterial effects against Staphylococcus aureus","authors":"E. Lanez, T. Lanez, N. Zegheb","doi":"10.33435/tcandtc.1196422","DOIUrl":"https://doi.org/10.33435/tcandtc.1196422","url":null,"abstract":"Afzelin has been designed and tested for its in silico antibacterial activity against DNA gyrase complex of Staphyloccocus aureus. The results of the toxicity study indicate that afzelin displayed moderate antibacterial potential against staphylococcus aureus with LD50 = 5000 mg/Kg, which is almost four times and a half weaker than that obtained for the commercial antibiotic chloramphenicol. The afzelin and the commercial antibiotic chloramphenicol were subjected to docking studies to understand their interaction with DNA gyrase complex of Staphyloccocus aureus. Results indicated a good affinity of afzelin to the chosen target with the formation of four hydrogen bonds and binding energy of 29.82 KJ/mol. ADME study shows that afzelin is not inhibitors of CYP450 IA2, 2C19, 2C9, 2D6, 3A4 isoenzymes which suggests a decrease in their plasma concentrations and a rapid elimination route. Molecular dynamics simulations were performed for 10 ns for afzelin using the gromacs package to assess the conformational stability of protein-ligand complexes during the simulation.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89656845","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}

引用次数: 0

A theoretical study of oleuropein derivatives as drugs 橄榄苦苷衍生物作为药物的理论研究

Turkish Computational and Theoretical Chemistry Pub Date : 2022-12-15 DOI: 10.33435/tcandtc.977727

Faik Gökalp, R. Erenler

引用次数: 0

Metal-Porphyrin Complexes: A DFT Study of Hydrogen Adsorption and Storage 金属-卟啉配合物:氢吸附和储存的DFT研究

Turkish Computational and Theoretical Chemistry Pub Date : 2022-12-15 DOI: 10.33435/tcandtc.1080492

A. Köse, N. Yüksel, M. F. Fellah

引用次数: 0

Investigation of the interactions of anticancer drugs with tyrosine kinase enzyme using semi-empirical methods and comparisons with DFT Calculations 用半经验方法研究抗癌药物与酪氨酸激酶的相互作用，并与DFT计算比较

Turkish Computational and Theoretical Chemistry Pub Date : 2022-12-15 DOI: 10.33435/tcandtc.1089782

Y. Is

{"title":"Investigation of the interactions of anticancer drugs with tyrosine kinase enzyme using semi-empirical methods and comparisons with DFT Calculations","authors":"Y. Is","doi":"10.33435/tcandtc.1089782","DOIUrl":"https://doi.org/10.33435/tcandtc.1089782","url":null,"abstract":"In this work, the interaction energies of some commercial molecules that are still used clinically with aminoacids in the active region of the tyrosine kinase were calculated by semi-empirical methods such as AM1 and PM3. There are already some results calculated with DFT methods and published in an article previously. By comparing the results there with those found here, it has been discussed whether semi-empirical methods with much shorter computation times can be used to estimate the most critical aminoacids for the tyrosine kinase enzyme instead of DFT methods which take much more time. According to the results obtained here, in order for semi-empirical methods to be used instead of DFT methods for this purpose, the examined ligands must have an electrical charge in the physiological environment. In other words, the hypothesis put forward remains valid only if the ligand under consideration has a charge. The use of semi-empirical methods such as AM1 and PM3 instead of DFT methods to estimate the residues with which a molecule that does not have any electrical charge interacts most strongly did not yield overlapping results.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"43 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87128794","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}

引用次数: 0

Homology Modeling Epitopes of Kirsten Rat Sarcoma (KRAS) G12D, G12V and G12R as Pancreatic Ductal Adenocarcinoma Vaccine Candidates Kirsten大鼠肉瘤(KRAS) G12D、G12V和G12R作为胰腺导管腺癌候选疫苗的同源性建模

Turkish Computational and Theoretical Chemistry Pub Date : 2022-09-09 DOI: 10.33435/tcandtc.1140158

Yeni Yeni, Nining Nining

{"title":"Homology Modeling Epitopes of Kirsten Rat Sarcoma (KRAS) G12D, G12V and G12R as Pancreatic Ductal Adenocarcinoma Vaccine Candidates","authors":"Yeni Yeni, Nining Nining","doi":"10.33435/tcandtc.1140158","DOIUrl":"https://doi.org/10.33435/tcandtc.1140158","url":null,"abstract":"Pancreatic ductal adenocarcinoma (PDAC) is among the world's deadliest cancers. Multiple studies demonstrated that PDAC is frequently characterized by the presence of Kirsten Rat Sarcoma (KRAS) G12D, G12V, and G12R protein mutants. The mutants are potential immunotherapy targets due to their potential as cancer-specific neoantigens. KRAS G12D, G12V and G12R contain vaccine-immunogenic epitopes. KRAS G12D, G12V and G12R epitopes were presented at major histocompatibility complexes (MHC) class I. The rational design of peptide vaccines to enhance the efficacy of cancer immunotherapy is facilitated by developing a peptide structural data library and knowledge of the MHC and antigen presentation processes. Before predicting peptide activity against MHC, homology modeling must transform the peptide into a three-dimensional structure. In this study, I-TASSER was used to perform homology modeling with the assistance of other applications. In silico methods for predicting epitopes to produce rationally designed peptide vaccines can increase the efficacy of these vaccines. This study yielded four epitope models that are potential PDAC vaccination candidates, KSFEDIHHYR, GIPFIETSAK, VVVGARGVGK and VVVGADGVGK.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"41 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91130585","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}

引用次数: 0

Investigation of Antiparasitic Properties of Benzimidazole Derivatives Against Amebiasis 苯并咪唑类药物抗阿米巴病的研究

Turkish Computational and Theoretical Chemistry Pub Date : 2022-03-03 DOI: 10.33435/tcandtc.1055649

A. Ataş, H. Ataseven, K. Sayın

引用次数: 0

Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach 导电分子的密度泛函分析:QTAIM方法的理论研究

Turkish Computational and Theoretical Chemistry Pub Date : 2022-01-10 DOI: 10.33435/tcandtc.1023777

Jayalakshmi Palaniappan, Jothi Balakri̇shnan, Selvaraju Karuppannan, A. DAVİD STEPHEN

引用次数: 0