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ORCIDComputational Biology and Chemistry, Volume 74
Volume 74, June 2018
- Arun Bahadur Gurung, Bishwarjit Mayengbam, Atanu Bhattacharjee:
Discovery of novel drug candidates for inhibition of soluble epoxide hydrolase of arachidonic acid cascade pathway implicated in atherosclerosis. 1-11 - Alireza Salimi Chirani
, Robabeh Majidzadeh, Ramin Pouriran, Mohsen Heidary, Mohammad Javad Nasiri, Mehrdad Gholami, Mehdi Goudarzi, Vahid Fallah Omrani:
The effect of in silico targeting Pseudomonas aeruginosa patatin-like protein D, for immunogenic administration. 12-19 - Mansi Desai, J. B. Chauhan:
Computational analysis for the determination of deleterious nsSNPs in human MTHFR gene. 20-30 - N. N. Subrahmanyeswara Rao, Parag A. Deshpande:
QM/MM reveals the sequence of substrate binding during OPRT action. 31-38 - A. Samdani, Umashankar Vetrivel:
POAP: A GNU parallel based multithreaded pipeline of open babel and AutoDock suite for boosted high throughput virtual screening. 39-48 - Srinivasulu Cheemanapalli, Anuradha C. M., Suresh Babu Pakala, Suresh Kumar Chitta:
Design and screening of syringic acid analogues as BAX activators-An in silico approach to discover "BH3 mimetics". 49-62 - Deepak Reddy Gade, Amareswararao Makkapati, Rajesh Babu Yarlagadda, Godefridus J. Peters, B. S. Sastry, V. V. S. Rajendra Prasad:
Elucidation of chemosensitization effect of acridones in cancer cell lines: Combined pharmacophore modeling, 3D QSAR, and molecular dynamics studies. 63-75 - Bin Guo, Baolin Wu:
Statistical methods to detect novel genetic variants using publicly available GWAS summary data. 76-79 - N. N. Subrahmanyeswara Rao, Parag A. Deshpande:
QM/MM analysis of effect of divalent metal ions on OPRT action. 80-85 - Drici Nedjoua, Abdelghani Mohamed Krallafa:
Temperature effect on the structure and conformational fluctuations in two zinc knuckles from the mouse mammary tumor virus. 86-93 - Yusuke Kato, Hiroshi Kihara, Kiyoshi Fukui, Masaki Kojima:
A ternary complex model of Sirtuin4-NAD+-Glutamate dehydrogenase. 94-104 - Biplab De, Indrani Adhikari, Ashis Nandy, Achintya Saha, Binoy Behari Goswami:
In silico modelling of azole derivatives with tyrosinase inhibition ability: Application of the models for activity prediction of new compounds. 105-114 - Reaz Uddin, Faiza Jamil:
Prioritization of potential drug targets against P. aeruginosa by core proteomic analysis using computational subtractive genomics and Protein-Protein interaction network. 115-122 - Rajesh B. Patil, Euzébio G. Barbosa, Jaiprakash N. Sangshetti, Sanjay D. Sawant, Vishal P. Zambre:
LQTA-R: A new 3D-QSAR methodology applied to a set of DGAT1 inhibitors. 123-131 - Leonard Whye Kit Lim, Hung Hui Chung, Yee Ling Chong, Nung Kion Lee:
A survey of recently emerged genome-wide computational enhancer predictor tools. 132-141 - Wei Zhang, Shu-Lin Wang:
An efficient strategy for identifying cancer-related key genes based on graph entropy. 142-148 - Zia ur Rehman, Adnan Idris, Asifullah Khan:
Multi-Dimensional Scaling based grouping of known complexes and intelligent protein complex detection. 149-156 - M. C. Kamaraj, S. Mohan Raj, D. Palani Selvam, S. Subashchandrabose, A. Kalaiselvan:
Haemostatic effects of latex from Croton sparsiflorus Morang, in vitro, in vivo, in silico approaches. 157-166 - Harun Patel, Rahul Pawara, Sanjay Surana:
In-silico evidences for binding of Glucokinase activators to EGFR C797S to overcome EGFR resistance obstacle with mutant-selective allosteric inhibition. 167-189 - Krishnendu Pramanik, Sunayana Saren, Soumik Mitra, Pallab Kumar Ghosh, Tushar Kanti Maiti:
Computational elucidation of phylogenetic, structural and functional characteristics of Pseudomonas Lipases. 190-200 - Adnane Aouidate, Adib Ghaleb, Mounir Ghamali, Abdellah Ousaa, M'barek Choukrad, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi:
3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase. 201-211 - Samreen Begum, Shaikh Sirajuddin Nizami, Uzma Mahmood, Summyia Masood, Sahar Iftikhar, Summayya Saied:
In-vitro evaluation and in-silico studies applied on newly synthesized amide derivatives of N-phthaloylglycine as Butyrylcholinesterase (BChE) inhibitors. 212-217 - Jaime Gálvez, Stivens Polo, Braulio Insuasty, Margarita Gutiérrez, Daniela Cáceres, Jans H. Alzate-Morales, Pedro De-la-Torre, Jairo Quiroga:
Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1, 5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies. 218-229 - Muhammad Arba, Andry Nur-Hidayat, Ruslin, Muhammad Yusuf, Sumarlin, Rukman Hertadi, Setyanto Tri Wahyudi, Slamet Ibrahim Surantaadmaja, Daryono Hadi Tjahjono:
Molecular modeling on porphyrin derivatives as β5 subunit inhibitor of 20S proteasome. 230-238 - K. R. Raghi, D. R. Sherin, M. J. Saumya, P. S. Arun, V. N. Sobha, T. K. Manojkumar:
Computational study of molecular electrostatic potential, docking and dynamics simulations of gallic acid derivatives as ABL inhibitors. 239-246 - Yong Cui, Yao Wang, Xuelin Wang, Zhengwei Zhang, Jinghai Zhang, Yongshan Zhao:
The role of the arginine residue in site RC for the analgesic activity of the recombinant Chinese scorpion Buthus martensii Karsch, BmK AGP-SYPU1. 247-252 - Karel Mena-Ulecia, Desmond MacLeod-Carey:
Interactions of 2-phenyl-benzotriazole xenobiotic compounds with human Cytochrome P450-CYP1A1 by means of docking, molecular dynamics simulations and MM-GBSA calculations. 253-262 - Afaf H. Al-Nadaf, Sajeda A. Salah, Mutasem O. Taha:
Discovery of new Gyrase β inhibitors via structure based modeling. 263-272 - Ting Yu, Pradeep Paudel, Su Hui Seong, Jeong Ah Kim, Hyun Ah Jung, Jae Sue Choi:
Computational insights into β-site amyloid precursor protein enzyme 1 (BACE1) inhibition by tanshinones and salvianolic acids from Salvia miltiorrhiza via molecular docking simulations. 273-285 - GW McElfresh, Christos Deligkaris:
A vibrational entropy term for DNA docking with autodock. 286-293 - Maryna V. Kachaeva, Diana M. Hodyna, Ivan Semenyuta, Stepan Pilyo, Volodymyr M. Prokopenko, Vasyl V. Kovalishyn, Larysa Metelytsia, Volodymyr Brovarets:
Design, synthesis and evaluation of novel sulfonamides as potential anticancer agents. 294-303 - Ismail Daoud, Nadjib Melkemi, Toufik Salah, Said Ghalem:
Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors. 304-326 - Shailima Rampogu, Minky Son, Ayoung Baek, Chanin Park, Rabia Mukthar Rana, Amir Zeb, Saravanan Parameswaran, Keun Woo Lee:
Targeting natural compounds against HER2 kinase domain as potential anticancer drugs applying pharmacophore based molecular modelling approaches. 327-338 - Hui Liu, Zhuoming Li, Liang Li:
The molecular selectivity of UNC3866 inhibitor for Polycomb CBX7 protein from molecular dynamics simulation. 339-346 - Sana Farooq Ahmad, Ibrar Khan, Wadood Abdul, Sadiq Azam, Noor Rehman, Muhammad Waqas, Kashif Bashir, Asaf Ali Khan:
Pathogens constancy, harbinger of nosocomial infection cum identification of resistant genes and drug designing. 347-359 - Lei Deng, Hongjie Wu, Chuyao Liu, Weihua Zhan, Jingpu Zhang:
Probing the functions of long non-coding RNAs by exploiting the topology of global association and interaction network. 360-367 - Wei-Hsiang Kung, Andy Chi-Lung Lee, Chi-Dung Yang, Ching-Fang Yu, Men-Yee Chiew, Fang-Hsin Chen, Hsien-Da Huang:
Integrated microRNA and mRNA expression profile analysis of tumor-associated macrophages after exposure to single-dose irradiation. 368-378 - Guillaume Fertin, Falk Hüffner, Christian Komusiewicz, Manuel Sorge:
Matching algorithms for assigning orthologs after genome duplication events. 379-390 - Weiping Sun, Yi Liu, Kaizhong Zhang:
An approach for N-linked glycan identification from MS/MS spectra by target-decoy strategy. 391-398 - Keisuke Yanagisawa, Shunta Komine, Rikuto Kubota, Masahito Ohue, Yutaka Akiyama:
Optimization of memory use of fragment extension-based protein-ligand docking with an original fast minimum cost flow algorithm. 399-406 - Iana Pyrogova, Limsoon Wong:
Protein complex prediction by date hub removal. 407-419 - Anna Górska, Silke Peter, Matthias Willmann, Ingo Autenrieth, Robert Schlaberg, Daniel H. Huson:
Dynamics of the human gut phageome during antibiotic treatment. 420-427 - Joshua Chan Mun Wei, Zicheng Zhao, Shuai Cheng Li, Yen Kaow Ng:
NGS-based likelihood ratio for identifying contributors in two- and three-person DNA mixtures. 428-433 - Aparajita Dutta, Tushar Dubey, Kusum Kumari Singh, Ashish Anand:
SpliceVec: Distributed feature representations for splice junction prediction. 434-441
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