| 1 |
[GO] |
2024―Apr―09 |
Molecular Dynamics Simulation of SARS-CoV-2 E Ion Channel: The Study of Lone Protein and its Conformational Changes in Complex with Potential Cage Inhibitors |
Vadim Andreevich Shiryaev, Elena Alexandrovna Ivleva, Maria Sergeevna Zaborskaya, Ilya Michailovich Tkachenko, Vitaly Alexandrovich Osyanin, Yuri Nikolaevich Klimochkin |
| 2 |
[GO] |
2024―Jan―05 |
In Silico Study on Natural Chemical Compounds from Citric Essential
Oils as Potential Inhibitors of an Omicron (BA.1) SARS-CoV-2 Mutants’
Spike Glycoprotein |
Olha Ovchynnykova, Jordhan D. Booth, Trey M. Cocroft, Kostyantyn M. Sukhyy, Karina Kapusta |
| 3 |
[GO] |
2023―Nov―06 |
Computer-aided Design of Wide-spectrum Coronavirus Helicase NSP13 Cage Inhibitors: A Molecular Modelling Approach |
Vadim Shiryaev, Yuri Klimochkin |
| 4 |
[GO] |
2023―Okt―19 |
Exploring the Molecular Mechanism of Niuxi-Mugua Formula in Treating
Coronavirus Disease 2019 via Network Pharmacology, Computational
Biology, and Surface Plasmon Resonance Verification |
Wei Wang, Xu Cao, Yi-nan Cao, Lian-lian Liu, Shu-ling Zhang, Wen-ying Qi, et al. (+5) Jia-xin Zhang, Xian-zhao Yang, Xiao-ke Li, Xiao-bin Zao, Yong-an Ye |
| 5 |
[GO] |
2023―Aug―25 |
A computational approach for designing and validating small interfering RNA against SARS-CoV-2 variants |
Anupam Mukherjee, Kishore Dhotre, Debashree Dass, Anwesha Banerjee, Vijay Nema |
| 6 |
[GO] |
2023―Aug―23 |
Investigation of Iminosugars as Antiviral Agents against SARS-CoV-2 Main Protease: Inhibitor Design and Optimization, Molecular Docking, and Molecular Dynamics Studies to Explore Potential Inhibitory Effect of 1-Deoxynojirmycin Series |
Vashima Miglani, Parul Sharma, Anudeep Kumar Narula |
| 7 |
[GO] |
2023―Aug―18 |
The Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-Aided Drug Design Study |
Mahmoud Hamed, Maha Khalifa, Mahmoud A. El Hassab, Mohammed A. S. Abourehab, Omkulthom Al kamaly, Ashwag S. Alanazi, et al. (+2) Wagdy M. Eldehna, Fotouh R. Mansour |
| 8 |
[GO] |
2023―Jul―26 |
Discovery of a Potential Allosteric Site in the SARS-CoV-2 Spike Protein and Targeting Allosteric Inhibitor to Stabilize the RBD Down State Using a Computational Approach |
Jinfeng Liu, Tong Li, Zheng Yan, Wei Zhou, Qun Liu, Haibing Hua |
| 9 |
[GO] |
2023―Jun―13 |
Designing a Multi-epitope Vaccine against the SARS-CoV-2 Variant Based on an Immunoinformatics Approach |
Ahad Yamchi, Ibrahim Farhani, Hamid Madanchi, Vahid khazaei, Mehdi behrouzikhah, Hamidreza abbasi, et al. (+3) Mohammad salehi, Nilufar Moradi, Samira sanami |
| 10 |
[GO] |
2023―Mai―31 |
Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano
[6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro)
(6LU7, 6M03) |
Radineh Motamedi, Safieh Soufian, Zahra Rostami Ghalhar, Mahdiyeh Jalali, Hooman Rahimi |
| 11 |
[GO] |
2023―Apr―03 |
Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 Based on Binding Affinity |
Dayanand Vinod, Aravind Krishnan |
| 12 |
[GO] |
2023―Mrz―30 |
Computer-Aided Drug Discovery Approaches in the Identification of Natural Products against SARS-CoV-2: A Review |
Mariana Martinelli Junqueira Ribeiro |
| 13 |
[GO] |
2023―Jan―23 |
Molecular Docking, ADMET Analysis and Molecular Dynamics (MD) Simulation to Identify Synthetic Isoquinolines as Potential Inhibitors of SARS-CoV-2 MPRO |
Ricardo Silva Porto, Paulo Ricardo dos Santos Correia, Alesson Henrique Donato de Souza, Andres Reyes Chaparro, Aldo Yair Tenorio Barajas |
| 14 |
[GO] |
2023―Jan―13 |
Identification of Kaempferol as viral entry inhibitor and DL-Arginine as viral replication inhibitor from selected plants of Indian traditional medicine against COVID-19: An in silico guided in vitro approach |
Lekshmi R Nath, Adithya J, Maneesha Murali, Bhagyalakshmi Nair, Feby Benny, Rajalakshmi P.M, et al. (+3) Darshana Suresh, Aneesh T P, Amrutha Nisthul |
| 15 |
[GO] |
2023―Jan―02 |
Revisiting the South Indian traditional plants against several targets of SARS-CoV-2 - An In silico approach |
Srikanth Jupudi, Srikala Rajala, Narasimha Rao Gaddam, Gomathi Swaminathan, Jaya Preethi Peesa, Kalirajan Rajagopal, Mohammed Afzal Azam |
| 16 |
[GO] |
2022―Nov―18 |
Computational search for potential COVID-19 drugs from ayurvedic medicinal plants to identify potential inhibitors against SARS-CoV-2 targets |
V. Alagarsamy, V. Raja Solomon, P. Shyam Sundar, V. S. Kulkarni, M. T. Sulthana, A. Dharshini Aishwarya, et al. (+2) B. Narendhar, S. Murugesan |
| 17 |
[GO] |
2022―Sep―23 |
Prophylactic and therapeutic potential zinc metallodrugs drug discovery: Identification of SARS-CoV-2 replication and spike/ACE2 inhibitors |
Hadley S. Clayton, Mpho P. Ngoepe, Kgaugelo C. Tapala |
| 18 |
[GO] |
2022―Sep―12 |
Computational evidence based perspective on the plausible repositioning of fluoroquinolones for COVID-19 treatment |
Vikas Yadav |
| 19 |
[GO] |
2022―Aug―17 |
Some flavolignans as potent SARS-CoV-2 inhibitors via molecular docking, molecular dynamic simulations and ADME Analysis |
Adnan Cetin |
| 20 |
[GO] |
2022―Jun―17 |
Quinic and digallic acids from Pistacia atlantica Desf. leaves extracts as potent dual effect inhibitors against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 |
Mebarka Imane Benguechoua, Khedidja Benarous, Ziyad Benahmed, Sarah Boukhalkhal, Artur M. S. Silva, Mohamed Yousfi |
| 21 |
[GO] |
2021―Feb―03 |
Cluster analysis of coronavirus sequences using computational sequence descriptors: With applications to SARS, MERS and SARS-CoV-2 (CoVID-19) |
Marjan Vračko, Subhash C. Basak, Tathagata Dey, Ashesh Nandy |
| 22 |
[GO] |
2021―Jan―20 |
COVID-19 Pandemic: How can Computer-assisted Methods help to Rein in this Global Menace? |
Subhash C. Basak, Lemont B. Kier |
| 23 |
[GO] |
2020―Sep―25 |
Design and in-silico screening of Peptide Nucleic Acid (PNA) inspired novel pronucleotide scaffolds targeting COVID-19 |
Bichismita Sahu, Santosh Kumar Behera, Rudradip Das, Tanay Dalvi, Arnab Chowdhury, Bhaskar Dewangan, et al. (+2) Kiran Kalia, Amit Shard |
| 24 |
[GO] |
2020―Apr―23 |
Hispidin and Lepidine E: two Natural Compounds and Folic acid as Potential Inhibitors of 2019-novel coronavirus Main Protease (2019-nCoVMpro), molecular docking and SAR study |
Talia Serseg, Khedidja Benarous, Mohamed Yousfi |
| 25 |
[GO] |
2020―Mrz―16 |
A Generic Computer-Assisted Four-Pronged Approach for the Management of Emerging Global Pathogens: Some Comments on COVID-19 |
Subhash C. Basak, Subhabrata Majumdar, Marjan Vracko, Ashesh Nandy, Apurba Bhattacharjee |
