| |
original article |
Date |
Title |
Authors Max. 6 Authors |
| 1 |
[GO] |
2024―Oct―16 |
Modelling of SARS-CoV-2 spike protein structures at varying pH values |
Ziyuan Niu, Georgios Kementzidis, Peng Zhang, Ziji Zhang, Bernard Essuman, Karin Hasegawa, Miriam Rafailovich, Marcia Simon, Bertal Huseyin Aktas, Evangelos Papadopoulos, Yuefan Deng |
| 2 |
[GO] |
2024―Sep―23 |
Molecular docking and molecular dynamics simulation studies reveal repurposing I-Motif ligand as a promising protease inhibitor against SARS-CoV-2 variants |
Napat Prompat, Panik Nadee, Amornrat Phongdara, Aekkaraj Nualla-ong |
| 3 |
[GO] |
2023―Nov―30 |
Lasioglossin-1 peptide inhibits binding of spike protein of SARS-CoV-2 to ACE2 receptor: an in silico approach of some bee venom peptides |
Karim Mahnam, Mahtab Zarean, Zahra Ghobadi |
| 4 |
[GO] |
2022―Oct―25 |
In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease |
Kandhan Palanisamy, K. Rudharachari Maiyelvaganan, Shanmugasundaram Kamalakannan, Ramasamy Thilagavathi, Chelliah Selvam, Muthuramalingam Prakash |
| 5 |
[GO] |
2022―Aug―25 |
Plant-based bioactive molecules for targeting of endoribonuclease using steered molecular dynamic simulation approach: a highly conserved therapeutic target against variants of SARS-CoV-2 |
Arpana Parihar, Sayeda Samina Ahmed, Palak Sharma, Nishant Kumar Choudhary, Farjana Akter, Md Ackas Ali, Zannatul Ferdous Sonia, Raju Khan |
| 6 |
[GO] |
2022―Aug―23 |
Comparison of the unbinding process of RBD-ACE2 complex between SARS-CoV-2 variants (Delta, delta plus, and Lambda): A steered molecular dynamics simulation |
Mohadese Abidi, Reza Soheilifard, Reza Hasanzadeh Ghasemi |
| 7 |
[GO] |
2022―Aug―12 |
Epitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies |
Lucas J. Gutiérrez, Rodrigo D. Tosso, M. Natalia C. Zarycz, Ricardo D. Enriz, Héctor A. Baldoni |
| 8 |
[GO] |
2022―May―19 |
Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations |
Shokouh Rezaei, Filipe Pereira, Vladimir N. Uversky, Yahya Sefidbakht |
| 9 |
[GO] |
2022―Feb―03 |
Repurposing of approved drugs and nutraceuticals to identify potential inhibitors of SARS-COV-2’s entry into human host cells: a structural analysis using induced-fit docking, MMGBSA and molecular dynamics simulation approach |
Rajdeep Ray, Sumit Raosaheb Birangal, Fajeelath Fathima, G. Varadaraj Bhat, Mahadev Rao, G. Gautham Shenoy |
| 10 |
[GO] |
2021―Sep―22 |
Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation |
Sebastián A. Andújar, Lucas J. Gutiérrez, Ricardo D. Enriz, Héctor A. Baldoni |
| 11 |
[GO] |
2021―Sep―14 |
Abrogating the nsp10-nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from Withania somnifera: a molecular dynamics study |
Said A. H. Vuai, Isaac Onoka, Mtabazi G. Sahini, Hulda S. Swai, Daniel M. Shadrack |
| 12 |
[GO] |
2021―Jul―27 |
An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19 |
Krishnendu Bera, V. S. Jeba Reeda, P. R. Babila, Dhurvas Chandrasekaran Dinesh, Jozef Hritz, T. Karthick |
| 13 |
[GO] |
2021―Feb―13 |
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors |
D. S. N. B. K. Prasanth, Murahari Manikanta, Vivek Chandramohan, Gangadharappa Bhavya, Atmakuri Lakshmana Rao, Siva Prasad Panda, G. S. N. Koteswara Rao, Guntupalli Chakravarthi, Nayudu Teja, Peddireddy Suguna Rani, Gummadi Ashu, Chittiprolu Purnadurganjali, Puvvala Akhil, Gorriputti Vedita Bhavani, Tirumalasetti Jaswitha |
| 14 |
[GO] |
2021―Jan―14 |
In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2 |
Ézio R. A. de Sá, Allan N. Costa, Rayla K. M. Costa, Janilson L. Souza, Ricardo M. Ramos, Francisco das C. A. Lima |
| 15 |
[GO] |
2020―Aug―05 |
Conformational fingerprints in the modelling performance of MIA-QSAR: a case for SARS-CoV protease inhibitors |
Joyce K. Daré, Daniela R. Silva, Teodorico C. Ramalho, Matheus P. Freitas |
