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ORCIDComputational Biology and Chemistry, Volume 77
Volume 77, December 2018
- Mourad Ounissi
, Abdelkrim Kameli, Chafia Tigrine, Fatma Zohra Rachedi:
Computer-aided identification of natural lead compounds as cyclooxygenase-2 inhibitors using virtual screening and molecular dynamic simulation. 1-16 - Atanu Maity, Sarmistha Majumdar, Shubhra Ghosh Dastidar:
Flexibility enables to discriminate between ligands: Lessons from structural ensembles of Bcl-xl and Mcl-1. 17-27 - Rajnish Kumar, Tapobrata Lahiri:
EcircPred: Sequence and secondary structural property based computational identification of exonic circular RNAs. 28-35 - Valliyammai Natarajan, Priya Ramanathan, Gopal Gopisetty, Balaji Ramachandran, Rajkumar Thangarajan, Sabitha Kesavan:
In silico and in vitro screening of small molecule Inhibitors against SYT-SSX1 fusion protein in synovial sarcoma. 36-43 - Ajit Kumar Dhal, Alok Pani, Rajani Kanta Mahapatra, Soon-IL Yun:
In-silico screening of small molecule inhibitors against Lactate Dehydrogenase (LDH) of Cryptosporidium parvum. 44-51 - Mayasah Al-Nema, Anand Gaurav, Gabriel Akowuah:
Discovery of natural product inhibitors of phosphodiesterase 10A as novel therapeutic drug for schizophrenia using a multistep virtual screening. 52-63 - Muhammad Arba, Andry Nur-Hidayat, Slamet Ibrahim Surantaadmaja, Daryono Hadi Tjahjono:
Pharmacophore-based virtual screening for identifying β5 subunit inhibitor of 20S proteasome. 64-71 - Muhammad Athar Abbasi, Mubashir Hassan, Aziz ur-Rehman, Sabahat Zahra Siddiqui, Ghulam Hussain, Syed Adnan Ali Shah, Muhammad Ashraf, Muhammad Shahid, Sung-Yum Seo:
2-Furoic piperazide derivatives as promising drug candidates of type 2 diabetes and Alzheimer's diseases: In vitro and in silico studies. 72-86 - Lalehan Ozalp, Safiye Sag Erdem, Basak Yuce-Dursun, Ozal Mutlu, Mehmet Özbil:
Computational insight into the phthalocyanine-DNA binding via docking and molecular dynamics simulations. 87-96 - Richa Bhatnager, Maheshwar Bhasin, Amita S. Dang:
Comprehensive analysis of damage associated SNPs of MMP9 gene: A computational approach. 97-108 - Alagu Sankareswaran S., Arun Goutham R. N., Suma Mohan S.:
In silico screening of cancer-associated mutations in the HSA domain of BRG1 and its role in affecting the Arp-HSA sub-complex of SWI/SNF. 109-115 - Muhammet Uslupehlivan, Ecem Sener, Remziye Deveci:
In silico analysis of Pax6 protein glycosylation in vertebrates. 116-122 - Rosella Cataldo, Fulvio Ciriaco, E. Alfinito:
A validation strategy for in silico generated aptamers. 123-130 - Christina Susan Abraham, S. Muthu, Johanan Christian Prasana, Sanja J. Armakovic, Stevan Armakovic, Fathima Rizwana B., Ben Geoffrey A. S.:
Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N, N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug. 131-145 - Nikhil Agrawal, Md. Summon Hossain, Adam A. Skelton, Kambadur Muralidhar, Sandeep Kaushik:
Unraveling the mechanism of l-gulonate-3-dehydrogenase inhibition by ascorbic acid: Insights from molecular modeling. 146-153 - T. K. Shameera Ahamed, Vijisha K. Rajan, K. Sabira, K. Muraleedharan:
QSAR classification-based virtual screening followed by molecular docking studies for identification of potential inhibitors of 5-lipoxygenase. 154-166 - Mueed Ur Rahman, Ashfaq Ur Rehman, Hao Liu, Hai-Feng Chen:
Inhibitory mechanism of 5-bromo-3-indoleacetic acid for non-structural-3 helicase hepatitis C virus with dynamics correlation network analysis. 167-177 - Gokhan Zengin, Maria João Rodrigues, Hassan H. Abdallah, Luisa Custodio, Azzurra Stefanucci, Muhammad Zakariyyah Aumeeruddy, Adriano Mollica, Kannan R. R. Rengasamy, Mohamad Fawzi Mahomoodally:
Combination of phenolic profiles, pharmacological properties and in silico studies to provide new insights on Silene salsuginea from Turkey. 178-186 - Md Humayun Kabir, Djordje Djordjevic, Michael D. O'Connor, Joshua Wing Kei Ho:
C3: An R package for cross-species compendium-based cell-type identification. 187-192 - Fayaz Ali Larik, Aamer Saeed, Muahmmad Faisal, Pervaiz Ali Channar, Syed Sikandar Azam, Hammad Ismail, Erum Dilshad, Bushra Mirza:
Synthesis, molecular docking and comparative efficacy of various alkyl/aryl thioureas as antibacterial, antifungal and α-amylase inhibitors. 193-198 - Naghmeh Poorinmohammad, Javad Hamedi, Mohammad Hossein Abbaspour Motlagh Moghaddam:
Sequence-based analysis and prediction of lantibiotics: A machine learning approach. 199-206 - Thitima Panyayai, Papungkorn Sangsawad, Eakasit Pacharawongsakda, Orathai Sawatdichaikul, Sissades Tongsima, Kiattawee Choowongkomon:
The potential peptides against angiotensin-I converting enzyme through a virtual tripeptide-constructing library. 207-213 - Mingxing Wang, Ying Wang, Dejiang Kong, Hailun Jiang, Jian Wang, Mao-Sheng Cheng:
In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations. 214-225 - Madhu Yadav, Ritika Srivastava, Farha Naaz, Ramendra K. Singh:
Synthesis, docking, ADMET prediction, cytotoxicity and antimicrobial activity of oxathiadiazole derivatives. 226-239 - Thangaraj Sindhu, Thiruvengadam Venkatesan, Dhamodharan Prabhu, Jeyaraman Jeyakanthan, Gandhi R. Gracy, Sushil Kumar Jalali, Anil Rai:
Insecticide-resistance mechanism of Plutella xylostella (L.) associated with amino acid substitutions in acetylcholinesterase-1: A molecular docking and molecular dynamics investigation. 240-250 - Nguyen-Quoc-Khanh Le, Green Arther Sandag, Yu-Yen Ou:
Incorporating post translational modification information for enhancing the predictive performance of membrane transport proteins. 251-260 - Junning Chen, Hailun Jiang, Fangfei Li, Baichun Hu, Ying Wang, Mingxing Wang, Jian Wang, Mao-Sheng Cheng:
Computational insight into dengue virus NS2B-NS3 protease inhibition: A combined ligand- and structure-based approach. 261-271 - Mozafar Mohammadi, Amirhossein Sakhteman, Sajjad Ahrari, Kazem Hassanpour, Sayed Ebrahim Hashemi, Gholamreza Farnoosh:
Disulfide bridge formation to increase thermostability of DFPase enzyme: A computational study. 272-278 - Seyed Sajad Mohseni, Fariborz Nasri, Kambiz Davari, Sako Mirzaie, Atousa Moradzadegan, Fatemeh Abdi, Farhad Farzaneh:
Identification of novel inhibitor against endonuclease subunit of Influenza pH1N1 polymerase: A combined molecular docking, molecular dynamics, MMPBSA, QMMM and ADME studies to combat influenza A viruses. 279-290 - Joana M. S. Cardoso, Luís Fonseca, Conceição Egas, Isabel Abrantes:
Cysteine proteases secreted by the pinewood nematode, Bursaphelenchus xylophilus: In silico analysis. 291-296 - Andrey Kechin, Evgeniy Khrapov, Uljana Boyarskikh, Alexander E. Kel, Maxim Filipenko:
BRCA-analyzer: Automatic workflow for processing NGS reads of BRCA1 and BRCA2 genes. 297-306 - Nima Razzaghi-Asl, Adibe Karimi, Ahmad Ebadi:
The potential of natural product vs neurodegenerative disorders: In silico study of artoflavanocoumarin as BACE-1 inhibitor. 307-317 - Abdullahi Ibrahim Uba, Kemal Yelekçi:
Pharmacophore-based virtual screening for identification of potential selective inhibitors of human histone deacetylase 6. 318-330 - Juan M. R. Albano, Nahuel Mussini, Roxana Toriano, Julio C. Facelli, Marta B. Ferraro, Mónica Pickholz:
Calcium interactions with Cx26 hemmichannel: Spatial association between MD simulations biding sites and variant pathogenicity. 331-342 - Shreya Bhattacharya, Arundhati Banerjee, Pragati Prasad Sah, Chittabrata Mal, Sujay Ray:
Mutations and functional analysis of 14-3-3 stress response protein from Triticum aestivum: An evolutionary analysis through in silico structural biochemistry approach. 343-353 - Boxin Guan, Yuhai Zhao, Wenjuan Sun:
Ant colony optimization with an automatic adjustment mechanism for detecting epistatic interactions. 354-362 - Bamigboye J. Taiwo, Olujide O. Olubiyi, Xue Wang, Funmilola A. Fisusi, Ganiyu Akintayo Akinniyi, Fanie R. Van Heerden, Birgit Strodel:
Schistosomiasis: Snail-vector control, molecular modelling and dynamic studies of bioactive N-acetylglycoside saponins from Tetrapleura tetraptera. 363-372 - Hazel N. Manners, Swarup Roy, Jugal K. Kalita:
Intrinsic-overlapping co-expression module detection with application to Alzheimer's Disease. 373-389 - Eram Shakeel, Neha Sharma, Salman Akhtar, Mohd. Kalim Ahmad Khan, Mohtashim Lohani, Mohd. Haris Siddiqui:
Decoding the antineoplastic efficacy of Aplysin targeting Bcl-2: A de novo perspective. 390-401 - S. Priya, Nachimuthu Senthil Kumar, S. Hemalatha:
Antiviral phytocompounds target envelop protein to control Zika virus. 402-412 - Libin Wang, Shoukun Dong, Lijun Liu, Yuling Ma, Shuang Li, Wei Zu:
Transcriptome profilling analysis characterized the gene expression patterns responded to combined drought and heat stresses in soybean. 413-429 - Rajkumar Chakraborty, Himani Gupta, Razia Rahman, Yasha Hasija:
In silico analysis of nsSNPs in ABCB1 gene affecting breast cancer associated protein P-glycoprotein (P-gp). 430-441 - Dhayalan Pavithra, Sabitha Kesavan, Rajkumar Thangarajan:
Identification of small molecule inhibitors for differentially expressed miRNAs in gastric cancer. 442-454 - Hui Liu, Zhuoming Li, Lang Li:
Corrigendum to "The molecular selectivity of UNC3866 inhibitor for Polycomb CBX7 protein from molecular dynamics simulation" [Comput. Biol. Chem. 74 (2018) 339-346]. 455 - Yu Song, Yi Gan, Liangyu Liu, Richard T. Corlett:
The floral transcriptome of Machilus yunnanensis, a tree in the magnoliid family Lauraceae. 456-465
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