🔗 Docking

Articles (41)

• Computational modeling of the bat HKU4 coronavirus 3CLpro inhibitors as a tool for the development of antivirals against the emerging Middle East respiratory syndrome (MERS) coronavirus

  👤 Abuhammad, Areej 👤 Al-Aqtash, Rua'a A. 👤 Anson, Brandon J. 👤 Mesecar, Andrew D. 👤 Taha, Mutasem O. ⏰ 2017 📚 Journal of Molecular Recognition

• Potential broad spectrum inhibitors of the Coronavirus 3CLpro: A virtual screening and structure-based drug design study

  👤 Berry, Michael 👤 Fielding, Burtram C. 👤 Gamieldien, Junaid ⏰ 2015 📚 Viruses

• Lopinavir/ritonavir combination therapy amongst symptomatic coronavirus disease 2019 patients in India: Protocol for restricted public health emergency use.

  👤 Bhatnagar, Tarun 👤 Murhekar, Manoj V 👤 Soneja, Manish 👤 Gupta, Nivedita 👤 Giri, Sidhartha 👤 Wig, Naveet 👤 Gangakhedkar, Raman ⏰ 2020 📚 Indian J Med Res

• Simulation of the clinical and pathological manifestations of Coronavirus Disease 2019 (COVID-19) in golden Syrian hamster model: implications for disease pathogenesis and transmissibility.

  👤 Chan, Jasper Fuk-Woo 👤 Zhang, Anna Jinxia 👤 Yuan, Shuofeng 👤 Poon, Vincent Kwok-Man 👤 Chan, Chris Chung-Sing 👤 Lee, Andrew Chak-Yiu 👤 Chan, Wan-Mui 👤 Fan, Zhimeng 👤 Tsoi, Hoi-Wah 👤 Wen, Lei 👤 Liang, Ronghui 👤 Cao, Jianli 👤 Chen, Yanxia 👤 Tang, Kaiming 👤 Luo, Cuiting 👤 Cai, Jian-Piao 👤 Kok, Kin-Hang 👤 Chu, Hin 👤 Chan, Kwok-Hung 👤 Sridhar, Siddharth 👤 Chen, Zhiwei 👤 Chen, Honglin 👤 To, Kelvin Kai-Wang 👤 Yuen, Kwok-Yung ⏰ 2020 📚 Clin Infect Dis

• Structure-based virtual screening and experimental validation of the discovery of inhibitors targeted towards the human coronavirus nucleocapsid protein

  👤 Chang, Chung Ke 👤 Jeyachandran, Sivakamavalli 👤 Hu, Nien Jen 👤 Liu, Chia Ling 👤 Lin, Shing Yen 👤 Wang, Yong Sheng 👤 Chang, Yu Ming 👤 Hou, Ming Hon ⏰ 2016 📚 Molecular BioSystems

• Crystal structure-based exploration of the important role of Arg106 in the RNA-binding domain of human coronavirus OC43 nucleocapsid protein

  👤 Chen, I. Jung 👤 Yuann, Jeu Ming P. 👤 Chang, Yu Ming 👤 Lin, Shing Yen 👤 Zhao, Jincun 👤 Perlman, Stanley 👤 Shen, Yo Yu 👤 Huang, Tai Huang 👤 Hou, Ming Hon ⏰ 2013 📚 Biochimica et Biophysica Acta - Proteins and Proteomics

• Cinanserin is an inhibitor of the 3C-like proteinase of severe acute respiratory syndrome coronavirus and strongly reduces virus replication in vitro

  👤 Chen, Lili 👤 Gui, Chunshan 👤 Luo, Xiaomin 👤 Yang, Qingang 👤 Günther, Stephan 👤 Scandella, Elke 👤 Drosten, Christian 👤 Bai, Donglu 👤 He, Xichang 👤 Ludewig, Burkhard 👤 Chen, Jing 👤 Luo, Haibin 👤 Yang, Yiming 👤 Yang, Yifu 👤 Zou, Jianping 👤 Thiel, Volker 👤 Chen, Kaixian 👤 Shen, Jianhua 👤 Shen, Xu 👤 Jiang, Hualiang ⏰ 2005 📚 Journal of Virology

• Severe acute respiratory syndrome coronavirus 3C-like proteinase N terminus is indispensable for proteolytic activity but not for enzyme dimerization: Biochemical and thermodynamic investigation in conjunction with molecular dynamics simulations

  👤 Chen, Shuai 👤 Chen, Lili 👤 Tan, Jinzhi 👤 Chen, Jing 👤 Du, Li 👤 Sun, Tao 👤 Shen, Jianhua 👤 Chen, Kaixian 👤 Jiang, Hualiang 👤 Shen, Xu ⏰ 2005 📚 Journal of Biological Chemistry

• Thiopurine analogue inhibitors of severe acute respiratory syndrome-coronavirus papain-like protease, a deubiquitinating and deISGylating enzyme

  👤 Chen, Xin 👤 Chou, Chi Yuan 👤 Chang, Gu Gang ⏰ 2009 📚 Antiviral Chemistry and Chemotherapy

• Thiopurine analogues inhibit papain-like protease of severe acute respiratory syndrome coronavirus

  👤 Chou, Chi Yuan 👤 Chien, Chia Hui 👤 Han, Yu San 👤 Prebanda, Mojca Trstenjak 👤 Hsieh, Hsing Pang 👤 Turk, Boris 👤 Chang, Gu Gang 👤 Chen, Xin ⏰ 2008 📚 Biochemical Pharmacology

• Binding mechanism of coronavirus main proteinase with ligands and its implication to drug design against SARS

  👤 Chou, Kuo Chen 👤 Wei, Dong Qing 👤 Zhong, Wei Zhu ⏰ 2003 📚 Biochemical and Biophysical Research Communications

• Inhibitor design for SARS coronavirus main protease based on "distorted key theory"

  👤 Du, Qi Shi 👤 Sun, Hao 👤 Chou, Kuo Chen ⏰ 2007 📚 Medicinal Chemistry

• Anti-HCV, nucleotide inhibitors, repurposing against COVID-19.

  👤 Elfiky, Abdo A ⏰ 2020 📚 Life Sci

• Synthesis and Biological Evaluation of Novel (thio)semicarbazone-Based Benzimidazoles as Antiviral Agents against Human Respiratory Viruses.

  👤 Francesconi, Valeria 👤 Cichero, Elena 👤 Schenone, Silvia 👤 Naesens, Lieve 👤 Tonelli, Michele ⏰ 2020 📚 Molecules

• Structure-based design, synthesis, and biological evaluation of a series of novel and reversible inhibitors for the severe acute respiratory syndrome - Coronavirus papain-like protease

  👤 Ghosh, Arun K. 👤 Takayama, Jun 👤 Aubin, Yoann 👤 Ratia, Kiira 👤 Chaudhuri, Rima 👤 Baez, Yahira 👤 Sleeman, Katrina 👤 Coughlin, Melissa 👤 Nichols, Daniel B. 👤 Mulhearn, Debbie C. 👤 Prabhakar, Bellur S. 👤 Baker, Susan C. 👤 Johnson, Michael E. 👤 Mesecar, Andrew D. ⏰ 2009 📚 Journal of Medicinal Chemistry

• Human coronaviruses OC43 and HKU1 bind to 9-O-acetylated sialic acids via a conserved receptor-binding site in spike protein domain A

  👤 Hulswit, Ruben J.G. 👤 Lang, Yifei 👤 Bakkers, Mark J.G. 👤 Li, Wentao 👤 Li, Zeshi 👤 Schouten, Arie 👤 Ophorst, Bram 👤 Van Kuppeveld, Frank J.M. 👤 Boons, Geert Jan 👤 Bosch, Berend Jan 👤 Huizinga, Eric G. 👤 De Groot, Raoul J. ⏰ 2019 📚 Proceedings of the National Academy of Sciences of the United States of America

• COVID-19 spike-host cell receptor GRP78 binding site prediction.

  👤 Ibrahim, Ibrahim M 👤 Abdelmalek, Doaa H 👤 Elshahat, Mohammed E 👤 Elfiky, Abdo A ⏰ 2020 📚 J Infect

• Identifying inhibitors of the SARS coronavirus proteinase

  👤 Jenwitheesuk, Ekachai 👤 Samudrala, Ram ⏰ 2003 📚 Bioorganic and Medicinal Chemistry Letters

• A new lead for nonpeptidic active-site-directed inhibitors of the severe acute respiratory syndrome coronavirus main protease discovered by a combination of screening and docking methods

  👤 Kaeppler, Ulrich 👤 Stiefl, Nikolaus 👤 Schiller, Markus 👤 Vicik, Radim 👤 Breuning, Alexander 👤 Schmitz, Werner 👤 Rupprecht, Daniel 👤 Schmuck, Carsten 👤 Baumann, Knut 👤 Ziebuhr, John 👤 Schirmeister, Tanja ⏰ 2005 📚 Journal of Medicinal Chemistry

• Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease.

  👤 Kandeel, Mahmoud 👤 Al-Nazawi, Mohammed ⏰ 2020 📚 Life Sci

• Synergistic inhibitor binding to the papain-like protease of human SARS coronavirus: Mechanistic and inhibitor design implications

  👤 Lee, Hyun 👤 Cao, Shuyi 👤 Hevener, Kirk E. 👤 Truong, Lena 👤 Gatuz, Joseph L. 👤 Patel, Kavankumar 👤 Ghosh, Arun K. 👤 Johnson, Michael E. ⏰ 2013 📚 ChemMedChem

• Interaction between heptad repeat 1 and 2 regions in spike protein of SARS-associated coronavirus: Implications for virus fusogenic mechanism and identification of fusion inhibitors

  👤 Liu, Shuwen 👤 Xiao, Gengfu 👤 Chen, Yibang 👤 He, Yuxian 👤 Niu, Jinkui 👤 Escalante, Carlos R. 👤 Xiong, Huabao 👤 Farmar, James 👤 Debnath, Asim K. 👤 Tien, Po 👤 Jiang, Shibo ⏰ 2004 📚 Lancet

• Structure-based drug design and structural biology study of novel nonpeptide inhibitors of severe acute respiratory syndrome coronavirus main protease

  👤 Lu, I. Lin 👤 Mahindroo, Neeraj 👤 Liang, Po Huang 👤 Peng, Yi Hui 👤 Kuo, Chih Jung 👤 Tsai, Keng Chang 👤 Hsieh, Hsing Pang 👤 Chao, Yu Sheng 👤 Wu, Su Ying ⏰ 2006 📚 Journal of Medicinal Chemistry

• The potential chemical structure of anti-SARS-CoV-2 RNA-dependent RNA polymerase.

  👤 Lung, Jrhau 👤 Lin, Yu-Shih 👤 Yang, Yao-Hsu 👤 Chou, Yu-Lun 👤 Shu, Li-Hsin 👤 Cheng, Yu-Ching 👤 Liu, Hung Te 👤 Wu, Ching-Yuan ⏰ 2020 📚 J Med Virol

• The potential chemical structure of anti-SARS-CoV-2 RNA-dependent RNA polymerase.

  👤 Lung, Jrhau 👤 Lin, Yu-Shih 👤 Yang, Yao-Hsu 👤 Chou, Yu-Lun 👤 Shu, Li-Hsin 👤 Cheng, Yu-Ching 👤 Liu, Hung Te 👤 Wu, Ching-Yuan ⏰ 2020 📚 J Med Virol

• Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 Protease against COVID-19.

  👤 Muralidharan, Nisha 👤 Sakthivel, R 👤 Velmurugan, D 👤 Gromiha, M Michael ⏰ 2020 📚 J Biomol Struct Dyn

• Peptide-Protein Interaction Studies of Antimicrobial Peptides Targeting Middle East Respiratory Syndrome Coronavirus Spike Protein: An In Silico Approach

  👤 Mustafa, Sabeena 👤 Balkhy, Hanan 👤 Gabere, Musa ⏰ 2019 📚 Advances in Bioinformatics

• Flavonoid-mediated inhibition of SARS coronavirus 3C-like protease expressed in Pichia pastoris

  👤 Nguyen, Thi Thanh Hanh 👤 Woo, Hye Jin 👤 Kang, Hee Kyoung 👤 Nguyen, Van Dao 👤 Kim, Young Min 👤 Kim, Do Won 👤 Ahn, Sul Ah 👤 Xia, Yongmei 👤 Kim, Doman ⏰ 2012 📚 Biotechnology Letters

• Design of an epitope-based peptide vaccine against spike protein of human coronavirus: An in silico approach

  👤 Oany, Arafat Rahman 👤 Emran, Abdullah Al 👤 Jyoti, Tahmina Pervin ⏰ 2014 📚 Drug Design, Development and Therapy

• Unrevealing sequence and structural features of novel coronavirus using in silico approaches: The main protease as molecular target.

  👤 Ortega, Joseph Thomas 👤 Serrano, Maria Luisa 👤 Pujol, Flor Helene 👤 Rangel, Hector Rafael ⏰ 2020 📚 EXCLI J

• Glycosylation of the viral attachment protein of avian coronavirus is essential for host cell and receptor binding

  👤 Parsons, Lisa M. 👤 Bouwman, Kim M. 👤 Azurmendi, Hugo 👤 De Vries, Robert P. 👤 Cipollo, John F. 👤 Verheije, Monique H. ⏰ 2019 📚 Journal of Biological Chemistry

• 2019-nCoV (Wuhan virus), a novel Coronavirus: human-to-human transmission, travel-related cases, and vaccine readiness.

  👤 Ralph, Robyn 👤 Lew, Jocelyne 👤 Zeng, Tiansheng 👤 Francis, Magie 👤 Xue, Bei 👤 Roux, Melissa 👤 Toloue Ostadgavahi, Ali 👤 Rubino, Salvatore 👤 Dawe, Nicholas J 👤 Al-Ahdal, Mohammed N 👤 Kelvin, David J 👤 Richardson, Christopher D 👤 Kindrachuk, Jason 👤 Falzarano, Darryl 👤 Kelvin, Alyson Anne ⏰ 2020 📚 J Infect Dev Ctries

• The structure of the endoribonuclease XendoU: From small nucleolar RNA processing to severe acute respiratory syndrome coronavirus replication

  👤 Renzi, Fabiana 👤 Caffarelli, Elisa 👤 Laneve, Pietro 👤 Bozzoni, Irene 👤 Brunori, Maurizio 👤 Vallone, Beatrice ⏰ 2006 📚 Proceedings of the National Academy of Sciences of the United States of America

• Computers and viral diseases. Preliminary bioinformatics studies on the design of a synthetic vaccine and a preventative peptidomimetic antagonist against the SARS-CoV-2 (2019-nCoV, COVID-19) coronavirus.

  👤 Robson, B ⏰ 2020 📚 Comput Biol Med

• In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain).

  👤 Sarma, Phulen 👤 Sekhar, Nishant 👤 Prajapat, Manisha 👤 Avti, Pramod 👤 Kaur, Hardeep 👤 Kumar, Subodh 👤 Singh, Sanjay 👤 Kumar, Harish 👤 Prakash, Ajay 👤 Dhibar, Deba Prasad 👤 Medhi, Bikash ⏰ 2020 📚 J Biomol Struct Dyn

• Epitope-based peptide vaccine design and target site depiction against Middle East Respiratory Syndrome Coronavirus: An immune-informatics study

  👤 Tahir Ul Qamar, Muhammad 👤 Saleem, Saman 👤 Ashfaq, Usman Ali 👤 Bari, Amna 👤 Anwar, Farooq 👤 Alqahtani, Safar ⏰ 2019 📚 Journal of Translational Medicine

• Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds.

  👤 Ton, Anh-Tien 👤 Gentile, Francesco 👤 Hsing, Michael 👤 Ban, Fuqiang 👤 Cherkasov, Artem ⏰ 2020 📚 Mol Inform

• Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds.

  👤 Ton, Anh-Tien 👤 Gentile, Francesco 👤 Hsing, Michael 👤 Ban, Fuqiang 👤 Cherkasov, Artem ⏰ 2020 📚 Mol Inform

• Exceptionally potent neutralization of middle east respiratory syndrome coronavirus by human monoclonal antibodies

  👤 Ying, Tianlei 👤 Du, Lanying 👤 Ju, Tina W. 👤 Prabakaran, Ponraj 👤 Lau, Candy C.Y. 👤 Lu, Lu 👤 Liu, Qi 👤 Wang, Lili 👤 Feng, Yang 👤 Wang, Yanping 👤 Zheng, Bo Jian 👤 Yuen, Kwok Yung 👤 Jiang, Shibo 👤 Dimitrov, Dimiter S. ⏰ 2014 📚 Journal of Virology

• Quantitative comparison of the efficiency of antibodies against S1 and S2 subunit of SARS coronavirus spike protein in virus neutralization and blocking of receptor binding: Implications for the functional roles of S2 subunit

  👤 Zeng, Fanya 👤 Hon, Chung Chau 👤 Yip, Chi Wai 👤 Law, Ka Man 👤 Yeung, Yin Shan 👤 Chan, Kwok Hung 👤 Malik Peiris, Joseph S. 👤 Leung, Frederick Chi Ching ⏰ 2006 📚 FEBS Letters

• In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus.

  👤 Zhang, Deng-Hai 👤 Wu, Kun-Lun 👤 Zhang, Xue 👤 Deng, Sheng-Qiong 👤 Peng, Bin ⏰ 2020 📚 J Integr Med