| |
original article |
Date |
Title |
Authors All Authors |
| 1 |
[GO] |
2026―Feb―05 |
Mechanistic insights into the noncovalent inhibition of SARS-CoV-2 PLpro: a multiscale computational study |
Flávio Vinícius da Silva Ribeiro, Renan Patrick da Penha Valente, Hendrik G. Kruger, Jéssica de Oliveira Araújo, José Rogério A. Silva |
| 2 |
[GO] |
2025―Dec―19 |
Chasing allosteric inhibition of the SARS-CoV-2 PLpro via molecular dynamics simulations with flooding fragments (MDFFr) |
Jason Pattis, Khaled Elokely, Eleonora Gianti |
| 3 |
[GO] |
2025―Sep―15 |
Prospects for the structure-function evolution of SARS-CoV-2 main protease inhibitors |
Anatoliy A. Bulygin, Nikita A. Kuznetsov |
| 4 |
[GO] |
2025―Jul―05 |
3CLpro of SARS-CoV-2 as a new target for bufadienolides: in silico and in vitro study |
Muzaffar Kayumov, Jamoliddin Razzokov, Mukhriddin Makhkamov, Murodjon Radjabov, Nurkhodja Mukhamedov, Makhmudjon Khakimov, et al. (+7) Akmal M. Asrorov, Okhunjon Khasanov, Ansor Yashinov, Mugrajitdin Tashmukhamedov, Ahmidin Wali, Abulimiti Yili, Sharafitdin Mirzaakhmedov |
| 5 |
[GO] |
2025―Jun―23 |
An in-vitro and in-silico approaches in exploring the molecular contact of COVID-19 antiviral drug molnupiravir with human serum albumin: effect of binding on protein structure |
Mekala Prabhavathi, Bijaya Ketan Sahoo, Anna Tanuja Safala Bodapati, Bethala Samuel Raju |
| 6 |
[GO] |
2025―Feb―17 |
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry |
Vincent A. Obakachi, Vaderament-A. Nchiozem-Ngnitedem, Krishna K. Govender, Penny P. Govender |
| 7 |
[GO] |
2024―Mar―27 |
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro |
Irem N. Zengin, M. Serdar Koca, Omer Tayfuroglu, Muslum Yildiz, Abdulkadir Kocak |
| 8 |
[GO] |
2023―Jun―14 |
Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease |
Rohith Anand Varikoti, Katherine J. Schultz, Chathuri J. Kombala, Agustin Kruel, Kristoffer R. Brandvold, Mowei Zhou, Neeraj Kumar |
| 9 |
[GO] |
2022―Jun―18 |
Ligand-based and structure-based studies to develop predictive models for SARS-CoV-2 main protease inhibitors through the 3d-qsar.com portal |
Eleonora Proia, Alessio Ragno, Lorenzo Antonini, Manuela Sabatino, Milan Mladenovič, Roberto Capobianco, Rino Ragno |
| 10 |
[GO] |
2021―Nov―26 |
Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking |
Sergio R. Ribone, S. Alexis Paz, Cameron F. Abrams, Marcos A. Villarreal |
| 11 |
[GO] |
2021―Jul―30 |
Quantum simulations of SARS-CoV-2 main protease Mpro enable high-quality scoring of diverse ligands |
Yuhang Wang, Sruthi Murlidaran, David A. Pearlman |
| 12 |
[GO] |
2020―Oct―26 |
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein |
Giuseppe Deganutti, Filippo Prischi, Christopher A. Reynolds |
| 13 |
[GO] |
2020―Sep―12 |
An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets |
Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, et al. (+4) Steven Ayoub, Tyler Luchko, Daniel J. McKay, Tom Kurtzman |
