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Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models 结合分子静电势、配体-血红素相互作用和多元模型设计具有抗疟潜力的青蒿素
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2023-01-01 DOI: 10.4236/cc.2023.111001
Josué de Jesus Oliveira Araújo, R. M. Miranda, Jeferson Stiver Oliveira de Castro, A. Figueiredo, Ana Cecília Barbosa Pinheiro, Sílvia Simone dos Santos de Morais, M. A. Santos, A. Pinheiro, Fábio dos Santos Gil, H. Bitencourt, Gustavo Nery Ramos Alves, J. C. Pinheiro
{"title":"Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models","authors":"Josué de Jesus Oliveira Araújo, R. M. Miranda, Jeferson Stiver Oliveira de Castro, A. Figueiredo, Ana Cecília Barbosa Pinheiro, Sílvia Simone dos Santos de Morais, M. A. Santos, A. Pinheiro, Fábio dos Santos Gil, H. Bitencourt, Gustavo Nery Ramos Alves, J. C. Pinheiro","doi":"10.4236/cc.2023.111001","DOIUrl":"https://doi.org/10.4236/cc.2023.111001","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79207931","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: 1
Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity 新型噻二唑衍生物抗糖尿病活性的设计
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2023-01-01 DOI: 10.4236/cc.2023.113005
Chiépi Nadège Dominique Dou, Georges Stéphane Dembélé, M. Koné, Nanou Tiéba Tuo, Fandia Konate, Adama Niaré, P. Karamanis, N. Ziao
{"title":"Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity","authors":"Chiépi Nadège Dominique Dou, Georges Stéphane Dembélé, M. Koné, Nanou Tiéba Tuo, Fandia Konate, Adama Niaré, P. Karamanis, N. Ziao","doi":"10.4236/cc.2023.113005","DOIUrl":"https://doi.org/10.4236/cc.2023.113005","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77609283","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 TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA) n -乙酰-苯丙酰胺(NAPA)微水化激发态计算的TD-DFT研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2023-01-01 DOI: 10.4236/cc.2023.112003
M. Alauddin, Joya Dotta Ripa
{"title":"A TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA)","authors":"M. Alauddin, Joya Dotta Ripa","doi":"10.4236/cc.2023.112003","DOIUrl":"https://doi.org/10.4236/cc.2023.112003","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75872642","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: 1
Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP) 用混合方法计算(ONIOM)和DFT (B3LYP)比较Manzamenones与两种抗疟药物(奎宁和青蒿素)的分子性质(稳定性、反应性和相互作用)
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2022-01-01 DOI: 10.4236/cc.2022.101001
A. Jacques, Koné Soleymane, Diomandé Sékou, Bamba El Hadji Sawaliho
{"title":"Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)","authors":"A. Jacques, Koné Soleymane, Diomandé Sékou, Bamba El Hadji Sawaliho","doi":"10.4236/cc.2022.101001","DOIUrl":"https://doi.org/10.4236/cc.2022.101001","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84431064","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: 1
Vibrational Spectroscopic Investigations, Electronic Properties, Molecular Structure and Quantum Mechanical Study of an Antifolate Drug: Pyrimethamine 抗叶酸药物乙胺嘧啶的振动光谱研究、电子性质、分子结构和量子力学研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2022-01-01 DOI: 10.4236/cc.2022.104008
P. M. A. Mekoung, B. Mountessou, M. B. Mbah, M. Signé, A. A. A. Zintchem, C. P. Nanseu, Ibrahim N. Mbouombouo
{"title":"Vibrational Spectroscopic Investigations, Electronic Properties, Molecular Structure and Quantum Mechanical Study of an Antifolate Drug: Pyrimethamine","authors":"P. M. A. Mekoung, B. Mountessou, M. B. Mbah, M. Signé, A. A. A. Zintchem, C. P. Nanseu, Ibrahim N. Mbouombouo","doi":"10.4236/cc.2022.104008","DOIUrl":"https://doi.org/10.4236/cc.2022.104008","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81138438","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: 2
Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1] 水稻淀粉支链淀粉降解机理的ONIOM量子计算[DFT/B3LYP/6-31+G(D, P): AM1]
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2022-01-01 DOI: 10.4236/cc.2022.104007
Bamba El Hadji Sawaliho, N’guessan Boka Robert
{"title":"Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1]","authors":"Bamba El Hadji Sawaliho, N’guessan Boka Robert","doi":"10.4236/cc.2022.104007","DOIUrl":"https://doi.org/10.4236/cc.2022.104007","url":null,"abstract":"Understanding the molecular factors of rice degradation during its aging concerns our research team. This article emphasizes oryzenin-amylopectin. It aims to reveal the mechanism of amylopectin deterioration during rice aging. The research exploits the Natural Bond Analysis and ONION method at theory level DFT/B3LYP/6-31+G(d, p) and AM1. This methodological approach allows highlighting amylopectin transformation; oryzenin converts amylopectin into amyloidosis in continuous. This led to monosaccharides and disaccharides.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79223252","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
In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors 罗丹宁衍生物的硅对接和3D-QSAR研究鉴定有效的前列腺癌抑制剂
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2022-01-01 DOI: 10.4236/cc.2022.102002
Koffi Alexis Respect Kouassi, Adenidji Ganiyou, Diomande Gbe Gondo Didier, Anoubilé Bénié, Ziao Nahossé
{"title":"In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors","authors":"Koffi Alexis Respect Kouassi, Adenidji Ganiyou, Diomande Gbe Gondo Didier, Anoubilé Bénié, Ziao Nahossé","doi":"10.4236/cc.2022.102002","DOIUrl":"https://doi.org/10.4236/cc.2022.102002","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78734797","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: 3
Prediction of Anti-Inflammatory Activity of a Series of Pyrimidine Derivatives, by Multiple Linear Regression and Artificial Neural Networks 用多元线性回归和人工神经网络预测一系列嘧啶衍生物的抗炎活性
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2022-01-01 DOI: 10.4236/cc.2022.104009
Yafigui Traoré, Jean Missa Ehouman, M. Koné, D. Diabaté, N. Ziao
{"title":"Prediction of Anti-Inflammatory Activity of a Series of Pyrimidine Derivatives, by Multiple Linear Regression and Artificial Neural Networks","authors":"Yafigui Traoré, Jean Missa Ehouman, M. Koné, D. Diabaté, N. Ziao","doi":"10.4236/cc.2022.104009","DOIUrl":"https://doi.org/10.4236/cc.2022.104009","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86889259","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 Statistical Evaluation of Uncoupling Protein 1 in the Limited Area of Brown Adipose Tissue by Immunoelectron Microscopy 免疫电镜对棕色脂肪组织有限区域解偶联蛋白1的统计评价
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2022-01-01 DOI: 10.4236/cc.2022.103006
Xiao-Yun Dong, Seiichi Chiba, Tatsuo Shimada, Fumihiko Hamada
{"title":"A Statistical Evaluation of Uncoupling Protein 1 in the Limited Area of Brown Adipose Tissue by Immunoelectron Microscopy","authors":"Xiao-Yun Dong, Seiichi Chiba, Tatsuo Shimada, Fumihiko Hamada","doi":"10.4236/cc.2022.103006","DOIUrl":"https://doi.org/10.4236/cc.2022.103006","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80310041","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
Quantitative Structure-Activity Relationship Study of a Benzimidazole-Derived Series Inhibiting Mycobacterium tuberculosis H37Rv 苯并咪唑衍生系列抑制结核分枝杆菌H37Rv的定量构效关系研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2022-01-01 DOI: 10.4236/cc.2022.102004
Georges Stéphane Dembélé, M. Koné, Fandia Konate, Doh Soro, N. Ziao
{"title":"Quantitative Structure-Activity Relationship Study of a Benzimidazole-Derived Series Inhibiting <i>Mycobacterium tuberculosis H37Rv</i>","authors":"Georges Stéphane Dembélé, M. Koné, Fandia Konate, Doh Soro, N. Ziao","doi":"10.4236/cc.2022.102004","DOIUrl":"https://doi.org/10.4236/cc.2022.102004","url":null,"abstract":"This work was carried out on a series of twenty-two (22) benzimidazole derivatives with inhibitory activities against Mycobacterium tuberculosis H37Rv by applying the Quantitative Structure-Activity Relationship (QSAR) method. The molecules were optimized at the level DFT/B3LYP/6−31 + G (d, p), to obtain the molecular descriptors. We used three statistical learning tools namely, the linear multiple regression (LMR) method, the nonlinear regression (NLMR) and the artificial neural network (ANN) method. These methods allowed us to obtain three (3) quantitative models from the quantum descriptors that are, chemical potential (μ), polarizability (α), bond length l (C = N), and lipophilicity. These models showed good statistical performance. Among these, the ANN has a significantly better predictive ability R 2 = 0.9995; RMSE = 0.0149; F = 31879.0548. The external validation tests verify all the criteria of Tropsha et al. and Roy et al. Also, the internal validation tests show that the model has a very satisfactory internal predictive character and can be considered as robust. Moreover, the applicability range of this model determined from the levers shows that a prediction of the pMIC of the new benzimidazole derivatives is acceptable when its lever value is lower than 1.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84299476","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: 1
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