Pub Date : 2020-11-01DOI: 10.1142/s0219633620500248
V. Povarov, A. Keresten
A new method of calculation of equilibrium compositions of single-phase multicomponent systems in a wide range of temperatures, pressures, and elemental compositions is proposed. It is based on the minimization of the integral characteristic of the slope of the thermodynamic potential surface in the space of coordinates of chemical reactions. The proposed algorithm is applied to the definition of area of the thermodynamic stability of freons in volcanic gases and to the construction of the equilibrium profiles of the height distribution of sulphur-containing components of Venusian atmosphere.
{"title":"Equilibrium compositions in gas phase systems","authors":"V. Povarov, A. Keresten","doi":"10.1142/s0219633620500248","DOIUrl":"https://doi.org/10.1142/s0219633620500248","url":null,"abstract":"A new method of calculation of equilibrium compositions of single-phase multicomponent systems in a wide range of temperatures, pressures, and elemental compositions is proposed. It is based on the minimization of the integral characteristic of the slope of the thermodynamic potential surface in the space of coordinates of chemical reactions. The proposed algorithm is applied to the definition of area of the thermodynamic stability of freons in volcanic gases and to the construction of the equilibrium profiles of the height distribution of sulphur-containing components of Venusian atmosphere.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050024"},"PeriodicalIF":2.4,"publicationDate":"2020-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500248","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45467234","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}
Pub Date : 2020-11-01DOI: 10.1142/s0219633620500212
G. Bhuvaneswari, L. Prasad, N. Prabavathi
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.
{"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":"19 1","pages":"2050021"},"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}
Pub Date : 2020-11-01DOI: 10.1142/s0219633620500224
S. Saranyadevi, V. Shanthi
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.
{"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":"19 1","pages":"2050022"},"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}
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.
{"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":"29 1","pages":""},"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}
Pub Date : 2020-10-23DOI: 10.1142/s2737416520500362
Waqar Hussain, Arshia Majeed, A. Akhtar, N. Rasool
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...
{"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":"20 1","pages":"3-11"},"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}
Pub Date : 2020-10-07DOI: 10.1142/s0219633620500315
Riaz Hussain, Muhammad Imran, M. Mehboob, Muhammad Ali, Riaz Hussain, Muhammad Usman Khan, K. Ayub, M. Yawer, M. Saleem, A. Irfan
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...
{"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":"19 1","pages":"2050031"},"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}
Pub Date : 2020-09-29DOI: 10.1142/s0219633620500303
Jingjuan Yang, Jinlei Wei, B. Liao, B. Bian, Guoliang Wang, Xu Zhang, Xian-ying Wu, Junhao Luo, Lin Chen
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...
利用密度泛函理论和非平衡格林函数研究了碳纳米管电极光致变色二亚乙烯分子器件的电子输运性质。
{"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":"19 1","pages":"2050030"},"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}
Pub Date : 2020-09-23DOI: 10.1142/S0219633620500339
Parnia Abyar Ghamsari, M. Samadizadeh, M. Mirzaei
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...
{"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":"19 1","pages":"2050033"},"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}
Pub Date : 2020-09-23DOI: 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":" ","pages":""},"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}
Pub Date : 2020-09-18DOI: 10.1142/s0219633620500327
H. Mansouri, S. Mekelleche
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...
{"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":"19 1","pages":"2050032"},"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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：