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ORCIDComputational Biology and Chemistry, Volume 78
Volume 78, February 2019
- Leiming Jiang, Xuexin Yu, Xueyan Ma, Haizhou Liu, Shunheng Zhou, Xu Zhou, Qianqian Meng, Lihong Wang
, Wei Jiang:
Identification of transcription factor-miRNA-lncRNA feed-forward loops in breast cancer subtypes. 1-7 - Rajesh B. Patil, Euzébio G. Barbosa, Jaiprakash N. Sangshetti, Sanjay D. Sawant, Vishal P. Zambre:
Erratum to "LQTA-R: A new 3D-QSAR methodology applied to a set of DGAT1 inhibitors" [Computat. Biol. Chem. 74 (2018) 123-131]. 8 - Fathima Rizwana B., Johanan Christian Prasana, S. Muthu, Christina Susan Abraham:
Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug. 9-17 - María Angelita Lorenzo, Adriana Natalia Gauna, Jholeisa Herrera, Henry Bermúdez, Sandra Losada, Oscar Noya, María Luisa Serrano:
In silico modeling and structural analysis of asparaginyl endopeptidase of schistosoma mansoni (Sm32): Immunological and drug target implications. 18-27 - Dharmender Rathee, Viney Lather, Ajmer Singh Grewal, Harish Dureja:
Enzymatic inhibitory activity of iridoid glycosides from Picrorrhiza kurroa against matrix metalloproteinases: Correlating in vitro targeted screening and docking. 28-36 - Bratin Kumar Das, Sharfudheen Pv, Debashree Chakraborty:
Computational insights into factor affecting the potency of diaryl sulfone analogs as Escherichia coli dihydropteroate synthase inhibitors. 37-52 - Yapeng Wang, Ning Zhang, Ting Li, Jiangwei Yang, Xi Zhu, Chenxi Fang, Shigui Li, Huaijun Si:
Genome-wide identification and expression analysis of StTCP transcription factors of potato (Solanum tuberosum L.). 53-63 - Ahmet Uysal, Omer Yilmaz Ozer, Gokhan Zengin, Azzurra Stefanucci, Adriano Mollica, Carene Marie Nancy Picot-Allain, Mohamad Fawzi Mahomoodally:
Multifunctional approaches to provide potential pharmacophores for the pharmacy shelf: Heracleum sphondylium L. subsp. ternatum (Velen.) Brummitt. 64-73 - Thomas Jebastin, Sundarabaalaji Narayanan:
In silico epitope identification of unique multidrug resistance proteins from Salmonella Typhi for vaccine development. 74-80 - RamaKrishna Munnaluri, Saikiran Reddy Peddi, Sree Kanth Sivan, Vijjulatha Manga:
Computational studies on N-phenyl pyrrole derivatives as MmpL3 inhibitors in Mycobacterium tuberculosis. 81-94 - S. Vijayakumar, P. Manogar, S. Prabhu, M. Pugazhenthi, P. K. Praseetha:
A pharmacoinformatic approach on Cannabinoid receptor 2 (CB2) and different small molecules: Homology modelling, molecular docking, MD simulations, drug designing and ADME analysis. 95-107 - D. R. Sherin, C. K. Geethu, Jaya Prabhakaran, J. John Mann, J. S. Dileep Kumar, T. K. Manojkumar:
Molecular docking, dynamics simulations and 3D-QSAR modeling of arylpiperazine derivatives of 3, 5-dioxo-(2H, 4H)-1, 2, 4-triazine as 5-HT1AR agonists. 108-115 - Mustafa Alhaji Isa:
Homology modeling and molecular dynamic simulation of UDP-N-acetylmuramoyl-l-alanine-d-glutamate ligase (MurD) from Mycobacterium tuberculosis H37Rv using in silico approach. 116-126 - Guillermo de Anda-Jáuregui, Jesús Espinal-Enríquez, Junguk Hur, Sergio Antonio Alcalá-Corona, Lena Ruiz-Azuara, Enrique Hernández-Lemus:
Identification of Casiopeina II-gly secondary targets through a systems pharmacology approach. 127-132 - Rui-Rui Wang, Ying Ma, Shan Du, Wei-Ya Li, Ying-Zhan Sun, Hui Zhou, Run-Ling Wang:
Exploring the reason for increased activity of SHP2 caused by D61Y mutation through molecular dynamics. 133-143 - Ashima Singh, Harjinder Singh, J. M. Khurana:
Computational study of new 1, 2, 3-triazole derivative of lithocholic acid: Structural aspects, non-linear optical properties and molecular docking studies as potential PTP 1B enzyme inhibitor. 144-152 - Kavitha Rani P. R., Y. Sheena Mary, Annette Fernandez, Anu Priya S, Y. Shyma Mary, Renjith Thomas:
Single crystal XRD, DFT investigations and molecular docking study of 2- ((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl)amino)naphthalene-1, 4-dione as a potential anti- cancer lead molecule. 153-164 - Shengqin Wang, Zhihong Zheng, Huixi Zou, Nan Li, Mingjiang Wu:
Characterization of the secondary metabolite biosynthetic gene clusters in archaea. 165-169 - Irfan Kösesoy, Murat Gök, Cemil Öz:
A new sequence based encoding for prediction of host-pathogen protein interactions. 170-177 - Xiao-Yan Feng, Wen-Qing Jia, Xin Liu, Zhi Jing, Ya-Ya Liu, Wei-Ren Xu, Xian-Chao Cheng:
Identification of novel PPARα/γ dual agonists by pharmacophore screening, docking analysis, ADMET prediction and molecular dynamics simulations. 178-189 - Ya-Ya Liu, Xiao-Yan Feng, Wen-Qing Jia, Zhi Jing, Wei-Ren Xu, Xian-Chao Cheng:
Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations. 190-204 - Michael L. Jaramillo, Frank Guzman, Guilherme C. da Fonseca, Rogerio Margis, Yara M. R. Müller, Dib Ammar, Evelise M. Nazari:
microRNAs in Macrobrachium olfersii embryos: Identification, their biogenesis components and potential targets. 205-216 - Kamal Kant, Uma Ranjan Lal, Anoop Kumar, Manik Ghosh:
A merged molecular docking, ADME-T and dynamics approaches towards the genus of Arisaema as herpes simplex virus type 1 and type 2 inhibitors. 217-226 - Asli Türe, Deniz Cansen Kahraman, Rengül Çetin-Atalay, Sinem Helvacioglu, Mohammad Charehsaz, Ilkay Küçükgüzel:
Synthesis, anticancer activity, toxicity evaluation and molecular docking studies of novel phenylaminopyrimidine - (thio)urea hybrids as potential kinase inhibitors. 227-241 - Md. Moshfekus Saleh-e-In, Ayan Roy, Muhammad Abdullah Al-Mansur, Choudhury Mahmood Hasan, Md. Matiur Rahim, Nasim Sultana, Shamim Ahmed, Md. Rabiul Islam, Johannes van Staden:
Isolation and in silico prediction of potential drug-like compounds from Anethum sowa L. root extracts targeted towards cancer therapy. 242-259 - Ehab M. Zayed, M. A. Zayed, Hayam A. Abd El Salam, Mahmoud A. Noamaan:
Novel Triazole Thiole ligand and some of its metal chelates: Synthesis, structure charactertization, thermal behavior in comparison withcomputational caculations andbiological activities. 260-272 - Arundhathi Arivajiagane, Narendrakumar Ravi Varadharajulu, Kumar Seerangan, Rajesh Rattinam:
In silico structure-based design of enhanced peptide inhibitors targeting RNA polymerase PAN-PB1C interaction. 273-281 - Mozhdeh Zamani, Mahboobeh Eslami, Navid Nezafat, Seyed Vahid Hosseini, Younes Ghasemi:
Evaluating the effect of BDNF Val66Met polymorphism on complex formation with HAP1 and Sortilin1 via structural modeling. 282-289 - Ji Lu, Kun Zhou, Xiaoxing Yin, Han Xu, Baojin Ma:
Molecular insight into the T798M gatekeeper mutation-caused acquired resistance to tyrosine kinase inhibitors in ErbB2-positive breast cancer. 290-296 - Jiao-Long Wang, Liang Li, Mei-Bian Hu, Bo Wu, Wen-Xiang Fan, Wei Peng, Da-Neng Wei, Chun-Jie Wu:
In silico drug design of inhibitor of nuclear factor kappa B kinase subunit beta inhibitors from 2-acylamino-3-aminothienopyridines based on quantitative structure-activity relationships and molecular docking. 297-305 - Yeheng Zhou, Jiale Peng, Penghua Li, Haibo Du, Yaping Li, Yingying Li, Li Zhang, Wei Sun, Xingyong Liu, Zhili Zuo:
Discovery of novel indoleamine 2, 3-dioxygenase 1 (IDO1) inhibitors by virtual screening. 306-316 - Jonathan J. Chen, Lyndsey N. Schmucker, Donald P. Visco Jr.:
Virtual high-throughput screens identifying hPK-M2 inhibitors: Exploration of model extrapolation. 317-329 - Virendra R. Mishra, Chaitannya W. Ghanavatkar, Suraj N. Mali, Shahnawaz I. Qureshi, Hemchandra K. Chaudhari, Nagaiyan Sekar:
Design, synthesis, antimicrobial activity and computational studies of novel azo linked substituted benzimidazole, benzoxazole and benzothiazole derivatives. 330-337 - Vladimir Vélez-Segarra, Kelvin Carrasquillo-Carrión, Jorge J. Santini-González, Yabdiel A. Ramos-Valerio, Luis E. Vázquez-Quiñones, Abiel Roche-Lima, José R. Rodríguez-Medina, Elsie I. Parés-Matos:
Modelling and molecular docking studies of the cytoplasmic domain of Wsc-family, full-length Ras2p, and therapeutic antifungal compounds. 338-352 - Muchun Zhu, Xiaoping Song, Peng Chen, Wenyan Wang, Bing Wang:
dbHDPLS: A database of human disease-related protein-ligand structures. 353-358 - Kasmika Borah, Sanchita Sharma, Yumnam Silla:
Structural bioinformatics-based identification of putative plant based lead compounds for Alzheimer Disease Therapy. 359-366 - Ankush Maind, Shital A. Raut:
Identifying condition specific key genes from basal-like breast cancer gene expression data. 367-374 - Mohammad Nazmol Hasan, Anjuman Ara Begum, Moizur Rahman, Md. Nurul Haque Mollah:
Robust identification of significant interactions between toxicogenomic biomarkers and their regulatory chemical compounds using logistic moving range chart. 375-381 - Somrak Numnark, Worasait Suwannik:
An emerging technique for reducing the response time in plant miRNA identification. 382-388 - Bhavisha P. Sheth, Sumer Punia, Meenakshi Dheer, Purvi M. Rakhashiya, Pooja P. Patel, Vrinda S. Thaker:
Phylogenetic implications and secondary structure analyses of Vigna mungo (L.) Hepper genotypes based on nrDNA ITS2 sequences. 389-397 - Shahzaib Ahamad, Asimul Islam, Faizan Ahmad, Neeraj Dwivedi, Md. Imtaiyaz Hassan:
2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives. 398-413 - Sitrarasu Vijaya Prabhu, Sanjeev Kumar Singh:
E-pharmacophore-based screening of mGluR5 negative allosteric modulators for central nervous system disorder. 414-423 - Daliah Michael, Manickam Gurusaran, R. Santhosh, Md. Khaja Hussain, S. N. Satheesh, S. Suhan, P. Sivaranjan, Akanksha Jaiswal, Kanagaraj Sekar:
RepEx: A web server to extract sequence repeats from protein and DNA sequences. 424-430 - Md. Rezanur Rahman, Tania Islam, Beste Turanli, Toyfiquz Zaman, Hossain Md. Faruquee, Md. Mafizur Rahman, Md. Nurul Haque Mollah, Ranjan Kumar Nanda, Kazim Yalçin Arga, Esra Gov, Mohammad Ali Moni:
Network-based approach to identify molecular signatures and therapeutic agents in Alzheimer's disease. 431-439 - Qian Ding, Junliang Shang, Yingxia Sun, Xuan Wang, Jin-Xing Liu:
HC-HDSD: A method of hypergraph construction and high-density subgraph detection for inferring high-order epistatic interactions. 440-447 - Yingying Zhang, Luhui Wang, Yanan Wang, Yafei Dong:
Label-free optical biosensor for target detection based on simulation-assisted catalyzed hairpin assembly. 448-454 - Xiaoli Qiang, Zheng Kou:
Predicting interspecies transmission of avian influenza virus based on wavelet packet decomposition. 455-459 - Xiao-Ying Yan, Shao-Wu Zhang, Chang-Run He:
Prediction of drug-target interaction by integrating diverse heterogeneous information source with multiple kernel learning and clustering methods. 460-467 - Mi-Xiao Hou, Ying-Lian Gao, Jin-Xing Liu, Ling-Yun Dai, Xiang-Zhen Kong, Junliang Shang:
Network analysis based on low-rank method for mining information on integrated data of multi-cancers. 468-473 - Ling-Yun Dai, Chun-Hou Zheng, Jin-Xing Liu, Rong Zhu, Shasha Yuan, Juan Wang, Xiang-Zhen Kong:
Integrative graph regularized matrix factorization for drug-pathway associations analysis. 474-480 - Xuehua Zhao, Xiang Zhang, Zhennao Cai, Xin Tian, Xianqin Wang, Ying Huang, Huiling Chen, Lufeng Hu:
Chaos enhanced grey wolf optimization wrapped ELM for diagnosis of paraquat-poisoned patients. 481-490 - Wenbin Liu, Peng Xu, Zhenshen Bao:
Understanding the mechanisms of cancers based on function sub-pathways. 491-496 - Wenbin Liu, Zhendong Cui, Peng Xu, Henry Han, Jun Zhu:
Conditional GWAS revealing genetic impacts of lifestyle behaviors on low-density lipoprotein (LDL). 497-503 - Juan Wang, Jin-Xing Liu, Xiang-Zhen Kong, Shasha Yuan, Ling-Yun Dai:
Laplacian regularized low-rank representation for cancer samples clustering. 504-509
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