Journal of Computational Biophysics and Chemistry最新文献_第3页

Computational Study on D-π-A-based Electron Donating and Withdrawing Effect of Metal-Free Organic Dye Sensitizers for Efficient Dye-Sensitized Solar Cells 高效染料敏化太阳能电池中无金属有机染料敏化剂D-π基给电子和吸电子效应的计算研究

4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-10-19 DOI: 10.1142/s2737416523420139

A Arunkumar

{"title":"Computational Study on D-π-A-based Electron Donating and Withdrawing Effect of Metal-Free Organic Dye Sensitizers for Efficient Dye-Sensitized Solar Cells","authors":"A Arunkumar","doi":"10.1142/s2737416523420139","DOIUrl":"https://doi.org/10.1142/s2737416523420139","url":null,"abstract":"A new generation of metal-free organic dyes with a range of donor (D1) and acceptors (A1-A3) were designed and examined for dye-sensitized solar cells (DSSCs) based on (3a) dye as a literature. Triphenylamine (TPA), thiophene ([Formula: see text] and 2-cyanoacrylic acid groups each perform the roles of an acceptor (A), donor (D) and spacer in order to produce a D-[Formula: see text]-A system. To investigate the intramolecular charge transfer (ICT), electronic distribution, ultra-violet visible (UV–Vis) absorption wavelengths, molecular electrostatic potential (MEP) and photovoltaic (PV) parameters of the D1 and A1–A3 molecules, density functional theory (DFT) and time-dependent DFT (TD-DFT) were used. The classification of the tunable donor D1 and A1–A3 determines the PV performance of the dye molecules. Results show that the A2 dye replacement group increases the performance of PV cells via red-shifting absorption spectra. Also, when compared to 3a, A2 dye have lower energy gap ([Formula: see text] and superior UV–Vis spectra that cover the full visible range. These results demonstrate the viability of molecular tailoring as an approach to improve D-[Formula: see text]-A sensitizer proposal for efficient DSSCs fabrication.","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":"34 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135667431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An ensemble approach for prioritizing antivirals against COVID-19 via heterogeneous network inference-based inductive matrix completion 基于异构网络推理的归纳矩阵补全的COVID-19抗病毒药物优先排序集成方法

4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-10-19 DOI: 10.1142/s2737416523410041

A S Aruna, K R Remesh Babu, K Deepthi

{"title":"An ensemble approach for prioritizing antivirals against COVID-19 via heterogeneous network inference-based inductive matrix completion","authors":"A S Aruna, K R Remesh Babu, K Deepthi","doi":"10.1142/s2737416523410041","DOIUrl":"https://doi.org/10.1142/s2737416523410041","url":null,"abstract":"The global spread of COVID-19 caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) originated in Wuhan in December 2019, created a massive health crisis, and disrupted the world economy. Much research has been conducted to discover drugs, develop vaccines, and find repurposable drugs against the disease. Computational drug repurposing, the process of determining new uses for approved drugs through computational techniques, becomes an effective solution to fight the COVID-19 pandemic. This study aims to investigate and prioritize potential drugs against SARS-CoV-2 through an integrated network-based approach. We propose an ensemble approach based on network inference and inductive matrix completion (NIMCVDA) for virus–drug association prediction to identify antivirals against COVID-19. We constructed a heterogeneous drug–virus network using intra-similarities of virus genomic sequences and drug chemical structures and existing associations between viruses and drugs. A network inference method is used to infer missing drug–virus edges. Based on this, existing drug–virus association matrix is reconstructed. Finally, more accurate association scores between drugs and viruses are computed using the inductive matrix completion algorithm. The proposed method achieved an AUC of 0.9020 on five-fold cross-validation and 0.8786 on leave-one-out cross-validation. We compared the performance of the model with related approaches. In addition, we carried out case studies on the top-predicted drugs and implemented our model with other datasets to verify prediction performance. Our work prioritized repurposable drugs to battle with COVID-19 epidemic. The cross-validation results and case studies illustrate that the top-predicted drugs are strong candidates for further biological tests.","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135667432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Discovery of Potential Natural STAT3 Inhibitors: An in silico Molecular Docking and Molecular Dynamics Study 发现潜在的天然 STAT3 抑制剂：硅学分子对接和分子动力学研究

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-10-06 DOI: 10.1142/s2737416523500588

Sameena Gul, Shabbir Muhammad, Muhammad Irfan, Tareg M Belali, A. R. Chaudhry, Muhammad Khan

引用次数: 0

In silico studies of (Z)-3-(2-chloro-4-nitrophenyl)-5-(4-nitrobenzylidene)-2-thioxothiazolidin-4-one derivatives as PPAR-α agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Predictions, DFT Calculations and MD Simulation Studies PPAR-α激动剂（Z）-3-（2-氯-4-硝基苯基）-5-（4-硝基亚苄基）-2-硫杂噻唑啉-4-酮衍生物的计算机研究：设计、分子对接、MM-GBSA测定、毒性预测、DFT计算和MD模拟研究

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-04 DOI: 10.1142/s2737416523500540

Mahendra Gowdru Srinivasa, Shivakumar, Udaya Kumar, C. Mehta, U. Nayak, B. C. Revanasiddappa

引用次数: 0

Molecular docking and dynamics identify potential drugs to be repurposed as SARS-CoV-2 inhibitors 分子对接和动力学确定了可重新用作严重急性呼吸系统综合征冠状病毒2型抑制剂的潜在药物

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-04 DOI: 10.1142/s2737416523500552

Mohammed Muzaffar-Ur-Rehman, Chougule Kishore Suryakant, Ala Chandu, B. K. Kumar, Renuka Parshuram Joshi, Snehal Rajkumar Jadav, Sankaranarayanan Murugesan, Seshadri S. Vasan

引用次数: 0

Could unfold protein response pathway proteins be a missing link in neuropathic pain and Alzheimer's disease aetiology? - Findings from computational studies 展开蛋白反应途径蛋白可能是神经性疼痛和阿尔茨海默病病因中缺失的一环吗？-计算研究结果

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-01 DOI: 10.1142/s2737416523500527

Shabnam Ameenudeen, S. Hemalatha

引用次数: 0

Investigation on 5-Isopropyl-2-methylphenol via quantum chemicals, pharmacokinetics, molecular docking and cytotoxicity evaluation against breast cancer 5-异丙基-2-甲基苯酚的量子化学研究、药代动力学、分子对接及对癌症细胞毒性评价

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-01 DOI: 10.1142/s2737416523500539

Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan, T. Kathiresan

引用次数: 0

Electronic Structure Property and Disposal Efficiency of 2, 2- dichloropropionic acid Using Metalloid (B, Si, and Ge) Decorated Gallium nano-clusters (Ga12X12 (X=N, O)) 类金属(B、Si、Ge)修饰镓纳米团簇(Ga12X12 (X=N, O))对2,2 -二氯丙酸的电子结构、性能及处理效率

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s2737416523500515

Fredrick C. Asogwa, H. Louis, T. Gber, B. K. Isamura, Stephen A. Adalikwua

引用次数: 5

Density functional theory computation of the electronic, elastic, phonon, X-ray spectroscopy, and the optoelectronic properties of CsXI3 (X: Si, Ge, Sn) halide perovskite materials CsXI3 (X: Si, Ge, Sn)卤化钙钛矿材料的电子、弹性、声子、X射线光谱学和光电子性质的密度泛函理论计算

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s2737416523420115

S. A. Adalikwu, H. Louis, Daniel Etiese, Udochukwu G Chukwu, E. Agwamba

引用次数: 2

Network analysis and in silico molecular modelling of bioactive compounds from Sida cordifolia against NMDA receptor 山茱萸抗NMDA受体活性化合物的网络分析和硅分子模拟

IF 2.2 4区化学

Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s273741652341003x

Cibe Chakaravarthy Murali, Selvaraj Kunjiappan, S. Murugesan, Sureshkumar Pandian, T. Kathiresan, K. Sundar

引用次数: 0