| |
original article |
Date |
Title |
Authors Max. 6 Authors |
| 1 |
[GO] |
2026―Jun―19 |
Structural Diversification of Thiadiazole and Oxadiazole-Based (R)-N-(1-(Naphthalen-1-yl)ethyl)benzamide Derivatives as Potential SARS-CoV-2 Papain-Like Protease Inhibitors for the Treatment of COVID-19: Insight from Computational Profiling |
Hina Sarfraz, Tahir Ali Chohan, Umair Khurshid, Yazeed M. Asiri, Shoaib Khan, Rafaqat Hussain |
| 2 |
[GO] |
2026―Jun―12 |
Integrating Molecular Dynamics Simulation-Driven Computational Validation and
In Vitro
Biological Assessment of Pteridin-7(8
H
)-one-Thiadiazole Hybrids Derivatives as Effective SARS-CoV-2 Main Protease Inhibitors |
Rafaqat Hussain, Maham Nadeem, Hina Sarfraz, Umair Khurshid, Muhammad Sajid Mahmood, Sonia Bashir, Ayaz Ali Khan, Maha Abdullah Alwaili, Nawal Al-Hoshani, Mahdi H. Alsugoor |
| 3 |
[GO] |
2026―May―15 |
Novel Indole Containing Thiadiazole and Oxadiazole Derivatives Targeting SARS-CoV-2 Papain-Like Protease Inhibitors: A Versatile Approach for Combined In-Vitro and In-Silico Validation |
Maher S. Alwethaynani, Maham Nadeem, Hina Sarfraz, Khuram Ashfaq, Tahir Ali Chohan, Rafaqat Hussain, Nausheen Nazir, Maha Abdullah Alwaili, Nawal Al-Hoshani |
| 4 |
[GO] |
2026―Jan―10 |
In-Silico Guided Design, Synthesis and Structure Activity Relationship Studies of Quinoline Based Scaffolds as Novel SARS-CoV2- Main Protease Inhibitors: Insights into Experimental and Computational Profiling |
Fakhria A Al-Joufi, Hayam A. Alwabsi, Mariam Ameen Mojally, Hina Sarfraz, Yousaf Khan, Asma Sardar, Ammena Y. Binsaleh, Nawal Al Hoshani, Badriah Abdullah Hifni, Shaza Abdullah Alyamani, Khloud Ghazi Fakiha, Omniah A. Mansouri, Rafaqat Hussain |
| 5 |
[GO] |
2025―Dec―11 |
Deciphering the effects of
Pterocarpus mildbraedii
and
Pterocarpus soyauxii
against Sars-CoV-2 and HIV coinfection through the integration of ADMET, network pharmacology, in-silico molecular docking, pharmacophore analysis, and computational inhibition of CDK2 and HIV-1 viral proteins |
Owona Pascal Emmanuel, Mengue Ngadena Yolande Sandrine, Bidingha A Goufani Ronald, Bilanda Danielle Claude, Ngo Song Maguy Camille, Dzeufiet Djomeni Paul Desire, Rania Ali El Hadi Mohamed, Maher S. Alwethaynani, Nawal Al-Hoshani, Ammena Y. Binsaleh, Manal F. Elkhadragy, Tariq Aziz |
| 6 |
[GO] |
2025―Mar―14 |
Selective Targeting of SARS-CoV-2 Mpro with Novel Ebsulfur-Based Compounds: A Computational Drug Discovery Approach Combining Molecular Dynamics and DFT Simulations |
Seifollah Jalili, S.M. Hossein Rahmati, Atena Pakzadiyan |
| 7 |
[GO] |
2025―Mar―07 |
Extensive In-silico Target - Ligand Conformational Space Sampling of Garlic-Derived Sulfur Compounds targeting COVID-19 infection |
Aldo Herrera-Rodulfo, Mariana Andrade-Medina, Martha S. Garcia-Delgado, Mauricio Carrillo-Tripp |
| 8 |
[GO] |
2025―Jan―18 |
GC-MS Analysis, Molecular Docking, Dynamics, and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors |
Hanane Mouada, Mohamed Zakaria Stiti, Imran Zafar, Amira Boutarfaia, Lamia Djellaili, Fatma Lylia Berregouba, Sana Aissani |
| 9 |
[GO] |
2024―Sep―25 |
Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro) |
Alaa M. Elgohary, Abdo A. Elfiky, Florbela Pereira, Mariam I. Gamal El-Din, Mohamed A. Tammam, Adnane Aouidate, Amr El-Demerdash |
| 10 |
[GO] |
2024―Aug―16 |
Variability in SARS-CoV-2 Spike Protein Sequences: Impact on Receptor Binding and Immunotherapeutic Strategies |
Aqsa Riaz, Irshad Ur Rehman, Jamshaid Ahmad, Amin Ullah, Saeed Ullah Khattak, Dalal Sulaiman Alshaya, Eman Fayad, Refaat A. Eid, Muhammad Alaa Eldeen |
| 11 |
[GO] |
2024―Aug―01 |
Repurposing FDA-Approved Drugs as Potential Inhibitors of SARS-CoV-2 PLpro: A Comprehensive Computational Study |
Ahmed M. Metwaly, Eslam B. Elkaeed, Aisha A. Alsfouk, Ibrahim M. Ibrahim, Omar A. Soliman, Hazem Elkady, Ibrahim H. Eissa |
| 12 |
[GO] |
2024―Jun―17 |
Computational Exploration of Atriplex halimus Phytocompounds: A Targeted Approach Towards Inhibiting SARS-CoV-2 |
Mohammed Roubi, Mohammed Dalli, Salah-eddine Azizi, Youness Mahdi, Ramzi A. Mothana, Abdullah R. Alanzi, Raffaele Conte, Nadia Gseyra |
| 13 |
[GO] |
2023―Oct―29 |
Novel specific SARS-CoV-2 miRNAs Targeting Human Genes involved in COVID-19 Infection and their Regulation by Bemcentinib and Zavegepant: A Promising Evidence for RNA-Based Repurposing Therapeutic Strategy |
Jitender Singh, Pramod K Avti, Krishan L Khanduja, Radhika Dhawan, Namrata Sangwan, Arushi Chauhan |
| 14 |
[GO] |
2023―Sep―16 |
An ensemble approach for prioritizing antivirals against COVID-19 via heterogeneous network inference-based inductive matrix completion |
A S Aruna, K R Remesh Babu, K Deepthi |
| 15 |
[GO] |
2023―Sep―04 |
Molecular docking and dynamics identify potential drugs to be repurposed as SARS-CoV-2 inhibitors |
Mohammed Muzaffar-Ur-Rehman, Chougule Kishore Suryakant, Ala Chandu, Banoth Karan Kumar, Renuka Parshuram Joshi, Snehal Rajkumar Jadav, Sankaranarayanan Murugesan, Seshadri S. Vasan |
| 16 |
[GO] |
2023―Jul―26 |
Erratum: Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations |
Nguyen Minh Tam, Linh Hoang Tran, Quan V. Vo, Minh Quan Pham, Huong Thi Thu Phung |
| 17 |
[GO] |
2023―Apr―10 |
Persistent topological Laplacian analysis of SARS-CoV-2 variants |
Xiaoqi Wei, Jiahui Chen, Guo-Wei Wei |
| 18 |
[GO] |
2023―Mar―30 |
Erratum - SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development |
Elliot D Perry, Simon Chapman, Yao-Zhong Xu |
| 19 |
[GO] |
2023―Mar―10 |
Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep-Learning and Steered-Molecular Dynamic Simulations |
Nguyen Minh Tam, Linh Hoang Tran, Quan V. Vo, Minh Quan Pham, Huong Thi Thu Phung |
| 20 |
[GO] |
2022―Dec―07 |
SARS-CoV-2 main protease inhibitors: Structure-based enhancement to anti-viral pre-clinical GC376 encourages further development |
Elliot D Perry, Simon Chapman, Yao-Zhong Xu |
| 21 |
[GO] |
2022―Jun―17 |
The Candidate Molecules, RBD-ACE2 Binding Inhibitors to Prevent SARS-CoV-2 Infection |
M. Haluk Guven, Ali Kemal Garip |
| 22 |
[GO] |
2022―May―11 |
Targeting the SARS-CoV-2 Main protease: in silico study contributed to exploring potential natural compounds as candidate inhibitors |
Mourad Ounissi, Fatma Zohra Rachedi |
| 23 |
[GO] |
2022―Apr―29 |
Molecular Dynamics Simulation of Privileged Biflavonoids as SARS-CoV2 3CLpro Targeting Agents |
Taha Vahabzadeh, Mansour Miran, Nima Razzaghi-Asl |
| 24 |
[GO] |
2022―Apr―21 |
Insighting the Therapeutic Potential of Fifty (50) Shogaol Derivatives Against Mpro of SARS-CoV-2 |
Shabbir Muhammad, Saniyah Amin, Javed Iqbal, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, Mubashar Ilyas, Muhammad Atif, Sami Ullah |
| 25 |
[GO] |
2021―Nov―23 |
Newly identified COVID-19 drug candidates based on computational strategies |
Parisa Azerang, Mohsen Yazdani, Kimia RayatSanati, Azar Tahghighi |
| 26 |
[GO] |
2021―Nov―23 |
Identification of marine fungi-based antiviral agents as potential inhibitors of SARS-CoV-2 by molecular docking, ADMET and molecular dynamic study |
Mahnoor Qaisar, Shabbir Muhammad, Javed Iqbal, Rasheed Ahmad Khera, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, Muhammad Khalid, Fatima Hussain |
| 27 |
[GO] |
2021―Oct―24 |
Identification of Hotspot Residues in Binding of SARS-CoV-2 Spike and Human ACE2 Proteins |
Jenny Mendis, Ekrem Kaya, Tugba G. Kucukkal |
| 28 |
[GO] |
2021―Oct―12 |
Seven compounds from tumeric essential oil inhibits three key proteins involved in SARS-CoV-2 cell entry and replication in silico |
Mohamad Fawzi Mahomoodally, Sharmeen Jugreet, Gokhan Zengin, Legoabe J. Lesetja, Hassan H. Abdallah, Mohammed Oday Ezzat, Monica Gallo, Domenico Montesano |
| 29 |
[GO] |
2021―Sep―27 |
Adenine Quadruplexes Show Surprising Stability: Potential Implications for SARS-CoV-2 |
Simon Chapman, Pierre Ghesquière, Elliot Perry, Peter Geoffrey Taylor, Nicholas P. Power, Clare E. Sansom, Yao-Zhong Xu |
| 30 |
[GO] |
2021―Sep―06 |
Usnic Acid as a Potential Free Radical Scavenger and its Inhibitory Activity Toward SARS-CoV-2 Proteins |
Jelena Đorović Jovanović, Nedeljko Manojlović, Zoran Marković |
| 31 |
[GO] |
2021―Aug―30 |
In Silico approaches for novel drug discovery against coronavirus by employing the hybrid molecular technique: A Review |
Noor ul Amin Mohsin, Muhammad Irfan, Muhammad Naeem Aamir |
| 32 |
[GO] |
2021―Jun―22 |
Molecular Docking Study of Antibiotics, Anti-Inflammatory Drugs and [Eu(TTA)3⋅AMX] Complex as COVID-19 Biomarker through Interaction of Its Main Protease (Mpro) |
Aluísio Marques da Fonseca, Francisco Aurecio Morais de Araújo, Rubson Mateus Matos Carvalho, Jorge Fernando Silva de Menezes, Andrei Marcelino Sá Pires Silva |
| 33 |
[GO] |
2021―Jun―22 |
Computational Discovery of SARS-CoV-2 NSP 16 Drug Candidates Based on Pharmacophore Modeling and Molecular Dynamics Simulation |
Zahra Hesari, Samaneh Zolghadri, Sajad Moradi, Mohsen Shahlaei, Elham Tazikeh-Lemeski |
| 34 |
[GO] |
2021―Jun―22 |
A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely |
Mohd. Suhail |
| 35 |
[GO] |
2021―Jun―11 |
Molecular Docking analysis of the phytochemicals from Tinospora cordifolia as potential inhibitor against multi targeted SARS-CoV-2 & Cytokine storm |
Debadash Panigrahi |
| 36 |
[GO] |
2021―Apr―28 |
Computational design of a potential therapeutic peptide against spike protein of SARS-CoV-2 |
Abbas Alibakhshi, Shahrzad Ahangarzadeh, Leila Beikmohammadi, Behnoush Soltanmohammadi, Armina Alagheband Bahrami, Mohammad mehdi Ranjbar, Elmira Mohammadi |
| 37 |
[GO] |
2021―Apr―15 |
Prevention of SARS-CoV-2 Proliferation with a Novel and Potent Main Protease Inhibitor by Docking, ADMET, MM-PBSA, and Molecular Dynamics Simulation |
Akbar Noorbakhsh, Rafee Habib Askandar, Mohammad Shakib Alhagh, Chiako Farshadfar, Seyed Hamid Seyedi, Mehran Ahmadizad, Arian Rahimi, Noeman Ardalan, Elnaz Hosseininezhadian Koushki |
| 38 |
[GO] |
2021―Mar―02 |
Virtual screening of citrus flavonoid tangeretin: a promising pharmacological tool for the treatment and prevention of Zika fever and COVID-19 |
Matheus Nunes da Rocha, Daniela Ribeiro Alves, Marcia Machado Marinho, Selene Maia de Morais, Emmanuel Silva Marinho |
| 39 |
[GO] |
2021―Feb―18 |
Exploration of Some Naturally Occurring Fungal-derived Bioactive Molecules as Potential SARS-CoV-2 Main Protease (MPro) Inhibitors through In-silico Approach |
Pradip Jana, Bhagwati Bhardwaj |
| 40 |
[GO] |
2020―Nov―21 |
Virtual screening for the identification of potential candidate molecules against envelope (E) and membrane (M) proteins of SARS-CoV-2 |
Abbas Alibakhshi, Mohammad Mehdi Ranjbar, Shaghayegh Haghjooy Javanmard, Fatemeh Yarian, Shahrzad Ahangarzadeh |
| 41 |
[GO] |
2020―Nov―17 |
Virtual Screening of Natural Curcumins and Related Compounds Against SARS-CoV-2 |
Daniela Ribeiro Alves, Matheus Nunes da Rocha, Damião Sampaio de Sousa, Iris Cristina Maia Oliveira, Marcia Machado Marinho, Selene Maia de Morais, Emmanuel Silva Marinho |
