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Exploration of physicochemical properties of 4-methoxy acetanilide: A nonlinear optical crystal 非线性光学晶体4-甲氧基乙酰苯胺的理化性质探讨
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-11-01 DOI: 10.1142/s0219633620500212
G. Bhuvaneswari, L. Prasad, N. Prabavathi
{"title":"Exploration of physicochemical properties of 4-methoxy acetanilide: A nonlinear optical crystal","authors":"G. Bhuvaneswari, L. Prasad, N. Prabavathi","doi":"10.1142/s0219633620500212","DOIUrl":"https://doi.org/10.1142/s0219633620500212","url":null,"abstract":"The single crystal XRD analysis has been used to examine the structure of the centrosymmetric crystal 4-Methoxy acetanilide. The material delineated in orthorhombic system with the space group of Pbca. FTIR and Raman spectrum analysis have been executed to comprehend the molecular interactions and to study the vibrational nature of the functional groups presented in the title molecule. Characteristic studies like optical, dielectric and thermal stability have also been carried out. Detailed explorations have been conducted on the optical properties of the crystal using both quantum chemical calculations and experimental data.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500212","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42988694","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
Molecular simulation strategies for the discovery of selective inhibitors of β-catenin 发现β-连环蛋白选择性抑制剂的分子模拟策略
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-11-01 DOI: 10.1142/s0219633620500224
S. Saranyadevi, V. Shanthi
{"title":"Molecular simulation strategies for the discovery of selective inhibitors of β-catenin","authors":"S. Saranyadevi, V. Shanthi","doi":"10.1142/s0219633620500224","DOIUrl":"https://doi.org/10.1142/s0219633620500224","url":null,"abstract":"Tumor dissemination and relapse in lung cancer were found to be due to the existence of cancer stem cells. In particular, the [Formula: see text]-catenin pathway is found to be one of the crucial pathways in maintaining the stem-like properties of the cells. Thus, targeting the [Formula: see text]-catenin family of proteins is a significant therapeutic route in the treatment of lung cancer. Therefore, in the present study, a pharmacophore-based drug repurposing approach was accomplished to pinpoint potent [Formula: see text]-catenin inhibitors from the DrugBank database. Primarily, ligand-based pharmacophore hypothesis (AAHHR) was generated using existing [Formula: see text]-catenin inhibitors available in the literature and utilized for library screening. Subsequently, the inhibitory activity of the screened compounds was examined by the hierarchical docking process and the Prime MM-GBSA algorithm. Moreover, quantum chemical calculations and molecular dynamics simulations were executed to analyze the inhibitory effects of the screened hit molecule. The results indicate that hit molecule, DB08047 was found to possess better binding free energy, favorable ligand strain energy, satisfactory pharmacokinetic properties and superior free energy landscape profile. Eventually, the pIC[Formula: see text] values of the lead compounds were predicted by the AutoQSAR algorithm. It is noteworthy to mention that DB08047 was found to possess pyrazole scaffolds which could downregulate [Formula: see text]-catenin pathway and thus facilitate the controlled cell growth/inhibit tumor growth.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500224","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43209786","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
Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations [2,3-b:2 '，3 ' -d]噻吩-5,7,12,13-四酮(DNTTRA)及其苯二氮基衍生物的电子吸收光谱和三阶非线性光学性质:DFT计算
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-10-30 DOI: 10.4236/cc.2020.84005
Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li
{"title":"Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations","authors":"Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li","doi":"10.4236/cc.2020.84005","DOIUrl":"https://doi.org/10.4236/cc.2020.84005","url":null,"abstract":"Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 107 atomic units (10-33 esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g. -N(CH3)2 or -NHCH3) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90513504","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
Computational Studies of 3D-QSAR on a Highly Active Series of Naturally Occurring Nonnucleoside Inhibitors of HIV-1 RT (NNRTI) 3D-QSAR对一系列高活性天然非核苷类HIV-1 RT抑制剂(NNRTI)的计算研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-10-23 DOI: 10.1142/s2737416520500362
Waqar Hussain, Arshia Majeed, A. Akhtar, N. Rasool
{"title":"Computational Studies of 3D-QSAR on a Highly Active Series of Naturally Occurring Nonnucleoside Inhibitors of HIV-1 RT (NNRTI)","authors":"Waqar Hussain, Arshia Majeed, A. Akhtar, N. Rasool","doi":"10.1142/s2737416520500362","DOIUrl":"https://doi.org/10.1142/s2737416520500362","url":null,"abstract":"HIV is one of the deadliest viruses in the history of mankind, it is the root cause of Acquired Immunodeficiency Syndrome (AIDS) around the world. Despite the fact that the antiviral therapy used a...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43447198","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
Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages 氢吸附碱金属（Li、Na和K）包封Al12N12纳米笼的吸附行为、电子性质和非线性光学响应的探索
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-10-07 DOI: 10.1142/s0219633620500315
Riaz Hussain, Muhammad Imran, M. Mehboob, Muhammad Ali, Riaz Hussain, Muhammad Usman Khan, K. Ayub, M. Yawer, M. Saleem, A. Irfan
{"title":"Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages","authors":"Riaz Hussain, Muhammad Imran, M. Mehboob, Muhammad Ali, Riaz Hussain, Muhammad Usman Khan, K. Ayub, M. Yawer, M. Saleem, A. Irfan","doi":"10.1142/s0219633620500315","DOIUrl":"https://doi.org/10.1142/s0219633620500315","url":null,"abstract":"Due to the increasing demand of Al12N12 in optoelectronics and sensing materials, we intended to investigate the adsorption behavior, electronic nature and NLO response of hydrogen and different me...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500315","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44700559","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: 30
Electronic transport induced by doping on the electrodes in molecular devices 分子器件中电极掺杂引起的电子输运
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-09-29 DOI: 10.1142/s0219633620500303
Jingjuan Yang, Jinlei Wei, B. Liao, B. Bian, Guoliang Wang, Xu Zhang, Xian-ying Wu, Junhao Luo, Lin Chen
{"title":"Electronic transport induced by doping on the electrodes in molecular devices","authors":"Jingjuan Yang, Jinlei Wei, B. Liao, B. Bian, Guoliang Wang, Xu Zhang, Xian-ying Wu, Junhao Luo, Lin Chen","doi":"10.1142/s0219633620500303","DOIUrl":"https://doi.org/10.1142/s0219633620500303","url":null,"abstract":"The electronic transport properties of molecular device based on photochromic diarylethene with carbon nanotube electrode are investigated by density functional theory and non-equilibrium Green’s f...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48554566","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
Halogenated derivatives of cytidine: Structural analysis and binding affinity 胞苷的卤化衍生物:结构分析和结合亲和力
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-09-23 DOI: 10.1142/S0219633620500339
Parnia Abyar Ghamsari, M. Samadizadeh, M. Mirzaei
{"title":"Halogenated derivatives of cytidine: Structural analysis and binding affinity","authors":"Parnia Abyar Ghamsari, M. Samadizadeh, M. Mirzaei","doi":"10.1142/S0219633620500339","DOIUrl":"https://doi.org/10.1142/S0219633620500339","url":null,"abstract":"Cytidine is a well-known inhibitor of DNA methyltransferase (MTN) enzyme for preventing cancer cells growth. Based on therapeutic benefits, it could be considered as a “lead compound” to be optimiz...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47933668","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: 16
ERRATUM: Combining enhanced sampling with experiment-directed simulation of the GYG peptide ERRATUM：将GYG肽的增强采样与实验模拟相结合
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-09-23 DOI: 10.1142/s0219633620920029
Dilnoza Amirkulova, A. White
{"title":"ERRATUM: Combining enhanced sampling with experiment-directed simulation of the GYG peptide","authors":"Dilnoza Amirkulova, A. White","doi":"10.1142/s0219633620920029","DOIUrl":"https://doi.org/10.1142/s0219633620920029","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44275732","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
Radical scavenging activity of hydroxycinnamic acids in polar and nonpolar solvents: A computational investigation 羟基肉桂酸在极性和非极性溶剂中清除自由基活性的计算研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-09-18 DOI: 10.1142/s0219633620500327
H. Mansouri, S. Mekelleche
{"title":"Radical scavenging activity of hydroxycinnamic acids in polar and nonpolar solvents: A computational investigation","authors":"H. Mansouri, S. Mekelleche","doi":"10.1142/s0219633620500327","DOIUrl":"https://doi.org/10.1142/s0219633620500327","url":null,"abstract":"The aim of this work is to perform a computational study of the radical scavenging activity of a series of common hydroxycinnamic acids (HCAs) in polar and nonpolar solvents in order to rationalize...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500327","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49505988","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
Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells 用于高效有机太阳能电池的近红外敏感不对称小分子供体的设计
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-09-18 DOI: 10.1142/s0219633620500340
M. Mehboob, Muhammad Usman Khan, Riaz Hussain, Rafia Fatima, Zobia Irshad, Muhammad Adnan
{"title":"Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells","authors":"M. Mehboob, Muhammad Usman Khan, Riaz Hussain, Rafia Fatima, Zobia Irshad, Muhammad Adnan","doi":"10.1142/s0219633620500340","DOIUrl":"https://doi.org/10.1142/s0219633620500340","url":null,"abstract":"Herein, we have designed four small molecular donors (SMDs) with Donor–Acceptor–Acceptor (D–A–A) backbone having different acceptor units for highly efficient organic solar cells (OSCs). The specif...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500340","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48242836","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: 57
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