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Original Artikel |
Datum |
Titel |
Autoren Alle Autoren |
| 1 |
[GO] |
2025―Mrz―17 |
Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations |
Azadeh Kordzadeh, Ahmad Ramazani SA |
| 2 |
[GO] |
2024―Dez―12 |
Docking heparan sulfate-based ligands as a promising inhibitor for SARS-CoV-2 |
Luiz F. M. A. Benício, Érica C. M. Nascimento, João B. L. Martins |
| 3 |
[GO] |
2024―Sep―06 |
FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors |
Manisha Makwana |
| 4 |
[GO] |
2024―Jun―18 |
The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2 |
Kewin Otazu, Gustavo E. Olivos-Ramirez, Pablo D. Fernández-Silva, Julissa Vilca-Quispe, Karolyn Vega-Chozo, Gabriel M. Jimenez-Avalos, et al. (+6) Manuel E. Chenet-Zuta, Frida E. Sosa-Amay, Reyna G. Cárdenas Cárdenas, Georcki Ropón-Palacios, Nike Dattani, Ihosvany Camps |
| 5 |
[GO] |
2024―Jun―11 |
Molecular interactions of the Omicron, Kappa, and Delta SARS-CoV-2 spike proteins with quantum dots of graphene oxide |
Tiago da Silva Arouche, Julio Cesar Mendes Lobato, Rosivaldo dos Santos Borges, Mozaniel Santana de Oliveira, Antonio Maia de Jesus Chaves Neto |
| 6 |
[GO] |
2024―Feb―07 |
Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach |
J Mariya Sneha Rani, P Akkarshana, V Neelaveni, Shalini Mohan, P. D. Rekha, Rajas M. Rao, Lakshmanan Muthulakshmi |
| 7 |
[GO] |
2023―Nov―11 |
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study |
Subhendu Sekhar Bag, Sayantan Sinha, Soumya Dutta, Hirak Jyoti Baishya, Suravi Paul |
| 8 |
[GO] |
2023―Mai―22 |
Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2 |
Rayssa Ribeiro, Fernanda D. Botelho, Amanda M. V. Pinto, Antonia M. A. La Torre, Joyce S. F. D. Almeida, Steven R. LaPlante, et al. (+3) Tanos C. C. Franca, Valdir F. Veiga-Junior, Marcelo C. dos Santos |
| 9 |
[GO] |
2023―Mai―12 |
Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study |
Simran Patel, Haydara Hasan, Divyesh Umraliya, Bharat Kumar Reddy Sanapalli, Vidyasrilekha Yele |
| 10 |
[GO] |
2023―Apr―28 |
Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (Mpro): a computational study |
Unnati Patel, Krishna Desai, Ranjitsinh C. Dabhi, Jayesh J. Maru, Pranav S. Shrivastav |
| 11 |
[GO] |
2023―Apr―24 |
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions |
Bo Li, Jindan Guo, Wenxiang Hu, Yubao Chen |
| 12 |
[GO] |
2023―Apr―13 |
Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA |
Yunfan Shi, Liting Dong, Zhuang Ju, Qiufu Li, Yanru Cui, Yiran Liu, et al. (+2) Jiaoyu He, Xianping Ding |
| 13 |
[GO] |
2023―Apr―05 |
In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CLpro of SARS-CoV-2 viral infection |
Prashasti Sinha, Anil Kumar Yadav |
| 14 |
[GO] |
2023―Mrz―24 |
Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants |
Yan Cheng, Dan Zheng, Derong Zhang, Du Guo, Yueteng Wang, Wei Liu, et al. (+3) Li Liang, Jianping Hu, Ting Luo |
| 15 |
[GO] |
2023―Feb―23 |
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing |
Eslam A. R. Mohamed, Islam M. Abdel-Rahman, Magdi E. A. Zaki, Ahmad Al-Khdhairawi, Mahmoud M. Abdelhamid, Ahmad M. Alqaisi, et al. (+5) Lyana binti Abd Rahim, Bilal Abu-Hussein, Azza A. K. El-Sheikh, Sayed F. Abdelwahab, Heba Ali Hassan |
| 16 |
[GO] |
2022―Nov―29 |
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)-amentoflavone as a multitarget candidate |
Andrés Portilla-Martínez, Miguel Ortiz-Flores, Isabel Hidalgo, Cristian Gonzalez-Ruiz, Eduardo Meaney, Guillermo Ceballos, Nayelli Nájera |
| 17 |
[GO] |
2022―Nov―07 |
Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19 |
Mohammad Aghamohammadi, Mehdi Sirouspour, Arlan S. Goncalves, Tanos Celmar Costa França, Steven R. LaPlante, Parvin Shahdousti |
| 18 |
[GO] |
2022―Okt―12 |
Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies |
Pablo Andrei Nogara, Folorunsho Bright Omage, Gustavo Roni Bolzan, Cássia Pereira Delgado, Laura Orian, João Batista Teixeira Rocha |
| 19 |
[GO] |
2022―Okt―11 |
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches |
Maliheh Azadparvar, M. Kheirabadi, H. A. Rahnamaye Aliabad |
| 20 |
[GO] |
2022―Okt―07 |
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease |
Adrian Josiah T. Cheng, Stephani Joy Y. Macalino, Junie B. Billones, Marilen Parungao Balolong, Lyre Anni E. Murao, Maria Constancia O. Carrillo |
| 21 |
[GO] |
2022―Sep―08 |
A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling |
Hien T. T. Lai, Ly H. Nguyen, Anh D. Phan, Agata Kranjc, Toan T. Nguyen, Duc Nguyen-Manh |
| 22 |
[GO] |
2022―Aug―29 |
Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies |
Mohammad Halimi, Parvindokht Bararpour |
| 23 |
[GO] |
2022―Aug―24 |
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis |
Neha Kapoor, Soma Mondal Ghorai, Prem Kumar Khuswaha, Rakeshwar Bandichhor, Simone Brogi |
| 24 |
[GO] |
2022―Jul―19 |
Study of protease-mediated processes initiating viral infection and cell-cell viral spreading of SARS-CoV-2 |
Thanawat Thaingtamtanha, Stephan A. Baeurle |
| 25 |
[GO] |
2022―Jul―06 |
Bioactive components of different nasal spray solutions may defeat SARS-Cov2: repurposing and in silico studies |
Mohammad Faheem Khan, Waseem Ahmad Ansari, Tanveer Ahamad, Mohsin Ali Khan, Zaw Ali Khan, Aqib Sarfraz, Mohd Aamish Khan |
| 26 |
[GO] |
2022―Jun―24 |
Peptide mediated colorimetric detection of SARS-CoV-2 using gold nanoparticles: a molecular dynamics simulation study |
Nitu Verma, Yogesh Badhe, Rakesh Gupta, Auhin Kumar Maparu, Beena Rai |
| 27 |
[GO] |
2022―Mai―16 |
Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein |
Vajiheh Eskandari |
| 28 |
[GO] |
2022―Mai―11 |
Indole alkaloids as potential candidates against COVID-19: an in silico study |
Mehran Mohseni, Hamed Bahrami, Bahman Farajmand, Faezeh Sadat Hosseini, Massoud Amanlou, Hafezeh Salehabadi |
| 29 |
[GO] |
2022―Apr―23 |
Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19 |
P. Chandra Sekar, E. Srinivasan, G. Chandrasekhar, D. Meshach Paul, G. Sanjay, S. Surya, et al. (+2) NS. Arun Raj Kumar, R. Rajasekaran |
| 30 |
[GO] |
2022―Mrz―05 |
Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study |
Behzad Shahbazi, Ladan Mafakher, Ladan Teimoori-Toolabi |
| 31 |
[GO] |
2022―Feb―19 |
Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study |
Chunchun Yao, Feng Xiang, Zhangyi Xu |
| 32 |
[GO] |
2021―Nov―03 |
Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach |
Mario Bernardi, Mohammad Reza Ghaani, Omer Bayazeid |
| 33 |
[GO] |
2021―Okt―13 |
DFT calculations to investigate silver ions as a virucide from SARS-CoV-2 |
Jocelia Silva Machado Rodrigues, Aldimar Machado Rodrigues, Divanizia do Nascimento Souza, Erico Raimundo Pereira de Novais, Alzeir Machado Rodrigues, Glaura Caroena Azevedo de Oliveira, Andrea de Lima Ferreira Novais |
| 34 |
[GO] |
2021―Okt―04 |
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs |
Nabeela Farhat, Asad U. Khan |
| 35 |
[GO] |
2021―Sep―04 |
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics |
T. Pooventhiran, Ephraim Felix Marondedze, Penny Poomani Govender, Utsab Bhattacharyya, D. Jagadeeswara Rao, Elham S. Aazam, et al. (+3) Jinesh M. Kuthanapillil, Tomlal Jose E, Renjith Thomas |
| 36 |
[GO] |
2021―Jul―08 |
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics |
Daniel M. Shadrack, Geradius Deogratias, Lucy W. Kiruri, Isaac Onoka, John-Mary Vianney, Hulda Swai, Stephen S. Nyandoro |
| 37 |
[GO] |
2021―Jul―08 |
Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study |
Nelson H. Morgon, Giulia S. Grandini, Maurício I. Yoguim, Caio M. Porto, Lucas C. Santana, Srijit Biswas, Aguinaldo R. de Souza |
| 38 |
[GO] |
2021―Jun―24 |
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2 |
Sajjad Ahmad, Yasir Waheed, Asma Abro, Sumra Wajid Abbasi, Saba Ismail |
| 39 |
[GO] |
2021―Mai―31 |
Plausible blockers of Spike RBD in SARS-CoV2-molecular design and underlying interaction dynamics from high-level structural descriptors |
Sankar Basu, Devlina Chakravarty, Dhananjay Bhattacharyya, Pampa Saha, Hirak K Patra |
| 40 |
[GO] |
2021―Mai―08 |
Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach |
Olaa Motwalli, Meshari Alazmi |
| 41 |
[GO] |
2021―Apr―17 |
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19 |
Debarati Paul, Debadrita Basu, Shubhra Ghosh Dastidar |
| 42 |
[GO] |
2021―Feb―28 |
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2 |
Arabinda Ghosh, Monoswi Chakraborty, Anshuman Chandra, Mohamad Parvez Alam |
| 43 |
[GO] |
2020―Nov―12 |
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA |
Martiniano Bello, Alberto Martínez-Muñoz, Irving Balbuena-Rebolledo |
| 44 |
[GO] |
2020―Nov―11 |
Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates |
Meshari Alazmi, Olaa Motwalli |
