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original article |
Date |
Title |
Authors All Authors |
| 1 |
[GO] |
2026―Feb―03 |
From ML300 to Novel Non-covalent Inhibitors of SARS-CoV-2 Main Protease via Evolutionary De Novo Design, Virtual Screening, Molecular Dynamics, and Retrosynthetic Strategies |
Anna Geleverya, Alexander Kyrychenko, Volodymyr V. Ivanov, Larysa V. Yevsieieva, Volodymyr Fetyukhin, Sergiy M. Kovalenko, Oleg N. Kalugin |
| 2 |
[GO] |
2024―May―24 |
Design, Synthesis of Novel Pyrido[2,3-d] pyrimidine Derivatives as SARS-CoV-2 Mpro Inhibitors for COVID-19 Therapy |
Eman Mansour, Ahmed M. Sayed, Safaa I. Elewa |
| 3 |
[GO] |
2024―Mar―07 |
Novel 1,3-Indanedione-Thiazole Hybrids as Small-Molecule SARS-COV-2 Main Protease Inhibitors With Potential anti-Coronaviral Activity |
Thoraya A. Farghaly, Ghada S. Masaret, Hanan Gaber Abdulwahab |
| 4 |
[GO] |
2023―Nov―09 |
Spectroscopic Quantum Calculations Using Density Functional Theory and Molecular Docking Simulations on 2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine as Potent Inhibitor against SARS-CoV-2 |
B. S. Yadav, Jayant Teotia |
| 5 |
[GO] |
2023―Aug―26 |
Quality Analysis of COVID-19 Drugs through Graph Polynomial |
Kannan Pattabiraman, P. Danesh, Tariq Javed Zia |
| 6 |
[GO] |
2023―May―17 |
Molecular Insights of Marine Algal Polycyclic Aromatic Compounds as Promising Anti-Viral Agents for Targeting SARS-CoV-2 Proteins - an in Silico Validation |
Muhammad Nasir Iqbal, Sadhasivam Vinoth, Vasuki Sasikanth, Thirumalaisamy Rathinavel |
| 7 |
[GO] |
2023―Mar―27 |
QSPR Analysis of Some Drug Candidates Investigated for COVID-19 via New Topological Coindices |
Esra Öztürk Sözen, Elif Eryaşar |
| 8 |
[GO] |
2023―Mar―20 |
Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials against SARS-CoV-2: Theoretical Studies toward Hindering the Virus and Blocking the Human Cellular Receptor |
Eslam M. Abbass, Ali Kh. Khalil, Yousra Abdel-Mottaleb, Mohamed S. A. Abdel-Mottaleb |
| 9 |
[GO] |
2023―Mar―01 |
Imidazole-Based Alkaloids from Marine Sponges (Leucetta and Clathrina) as Potential Inhibitors Targeting SARS-CoV-2 Main Protease: An In Silico Approach |
Peter Solo, M. Arockia doss |
| 10 |
[GO] |
2023―Feb―17 |
Molecular Dynamics Simulation, QSAR, DFT, Molecular Docking, ADMET, and Synthesis of Ethyl 3-((5-Bromopyridin-2-yl)Imino)Butanoate Analogues as Potential Inhibitors of SARS-CoV-2 |
F. M. Mashood Ahamed, Sampath Chinnam, Malathi Challa, Gurushantha Kariyanna, Ajoy Kumer, Sapana Jadoun, et al. (+5) Ahmad Salawi, Abdullah G. Al-Sehemi, Unesco Chakma, Md. Abdullah Al Mashud, Indu Kumari |
| 11 |
[GO] |
2023―Jan―13 |
Synthesis, X-Ray Crystal Structure, and Identification of Potential Drug Candidate against COVID-19 Main Protease through Structure-Guided Modeling and Simulation Approach |
Elham A. Al-Taifi, Hafiz Muzzammel Rehman, Etify A. Bakhite, Shaaban K. Mohamed, Guan-Yeow Yeap, Chin-Hung Lai, et al. (+2) Joel T. Mague, Youness El Bakri |
| 12 |
[GO] |
2022―Dec―20 |
Design, Spectroscopic, and Crystal Structural Characterization of New Pyrazolone-Based Schiff Bases: Molecular Docking Investigations against SARS-Covid-19 Main Proteases (PDB Ids: 6LU7 and 7TLL) |
Maryam Hasanzadeh Esfahani, Liana Ghasemi, Mahdi Behzad, Eliska Skorepova, Michal Dusek |
| 13 |
[GO] |
2022―Dec―15 |
Assessment of Newly Synthesized Triazole Compounds Using ZnO(NPs) as Antimicrobial Agents and Theoretical Studies for Inhibiting COVID-19 |
Amr S. Abouzied, Asma M. Alzahrani, Hussein H. Abulreesh, Khaled Elbanna, Abdulwahab Alamri, Turki Al Hagbani, et al. (+3) Ahmed Alobaida, Kareem M. Younes, Thoraya A. Farghaly |
| 14 |
[GO] |
2022―Oct―29 |
Synthesis and in Silico Antiviral Activity of Novel Bioactive Thiobarbituric Acid Based Hydrazones and Pyrazoles against SARS-CoV-2 Main Protease (Mpro) |
Tariq Z. Abolibda, Maher Fathalla, Ghadah F. Aljohani, Ehab M. Zayed, Sobhi M. Gomha |
| 15 |
[GO] |
2022―Oct―13 |
Site-Selectivity of the Reaction of 3-Amino-4-Cyano-5-Phenyl-1H-Pyrrole-2-Carboxylic Acid Amide with α-Halocarbonyl Compounds. Antimicrobial Activity and Docking Study for COVID-19 of the Products |
Ghada S. Masaret, Thoraya A. Farghaly, Sami A. Al-Hussain, Magdi E. A. Zaki, Amani M. R. Alsaedi, Zeinab A. Muhammad |
| 16 |
[GO] |
2022―Oct―13 |
M-polynomial and Correlated Topological Indices of Antiviral Drug Molnupiravir Used as a Therapy for COVID-19 |
Shibsankar Das, Shikha Rai, Modhuleena Mandal |
| 17 |
[GO] |
2022―Oct―04 |
QSPR Modeling of Status-Based Topological Indices with COVID-19 Drugs |
Sethumadhavan Nagarajan, Gunasekaran Priyadharsini, Kannan Pattabiraman |
| 18 |
[GO] |
2022―Aug―01 |
In Silico Study of Selected Natural Products as SARS-CoV-2 MPro Binder: Molecular Docking and Molecular Dynamics Simulation |
Bochra Bencheikh, Mouna Cheriet, Rayenne Djemil, Djameleddine Khatmi |
| 19 |
[GO] |
2022―Jul―28 |
Polyphenolic Phytochemicals Exhibit Promising SARS-COV-2 Papain Like Protease (PLpro) Inhibition Validated through a Computational Approach |
Vasuki Selvaraj, Thirumalaisamy Rathinavel, Subramanian Ammashi, Muhammad Nasir Iqbal |
| 20 |
[GO] |
2022―Jul―05 |
1-hydroxy-6,6-Dimethyl-3-Phenyl-1,6-Dihydropyridine-2,5-Dione as a Promising Inhibitor of the SARS-CoV-2 Proteins: insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study |
Maria G. Babashkina, Tugba Taskin-Tok, Tatyana M. Burkhanova, Damir A. Safin |
| 21 |
[GO] |
2022―Jun―29 |
Systematic In Silico Studies of Corticosteroids and Its Binding Affinities with Glucocorticoid Receptor for Covid-19 Treatment: Ab-Initio, Molecular Docking and MD Simulation Studies |
Gargi Tiwari, Madan Singh Chauhan, Dipendra Sharma |
| 22 |
[GO] |
2022―Jun―15 |
Temperature-Based Topological Indices and QSPR Analysis of COVID-19 Drugs |
Neha Kansal, Pravin Garg, Omendra Singh |
| 23 |
[GO] |
2022―Jun―14 |
Spectroscopic, Solvent Effect, Molecular Docking and Molecular Dynamics Investigations on Phytocompounds from Elettaria cardamomum against Covid-19 |
R. Sangeetha, R. Premkumar, S. S. Maithili, C. Kirubhanand, S. Gowtham Kumar, P. Sangavi, K. Langeswaran |
| 24 |
[GO] |
2022―May―25 |
On Analysis of Temperature Based Topological Indices of Some Covid-19 Drugs |
Yang Zhang, Asma Khalid, Muhammad Kamran Siddiqui, Haider Rehman, Muhammad Ishtiaq, Murat Cancan |
| 25 |
[GO] |
2022―Mar―10 |
Synthesis, Characterization and Molecular Docking of New Nucleosides and Schiff Bases Derived from Ampyrone as Antiviral Agents to Contain the COVID-19 Virus |
Saad H. Alotaibi, Hamada H. Amer, Nadia Touil, Ahmed S. Abdel-Moneim, Mohamed M. Soliman, Yasser H. Zaki |
| 26 |
[GO] |
2022―Mar―07 |
Computational Investigations for Identification of Bioactive Molecules from Baccaurea ramiflora and Bergenia ciliata as Inhibitors of SARS-CoV-2 Mpro |
James H. Zothantluanga, Mohnad Abdalla, Mithun Rudrapal, Qiang Tian, Dipak Chetia, Jin Li |
| 27 |
[GO] |
2022―Jan―12 |
Topological Study of Some Covid-19 Drugs by Using Temperature Indices |
Wang Zhen, Asma Khalid, Parvez Ali, Haider Rehman, Muhammad Kamran Siddiqui, Hameed Ullah |
| 28 |
[GO] |
2021―Nov―30 |
Synthesis, E-pharmacophore, Molecular Docking Studies with SARS-CoV-2 Protease, Their Biological Properties and DFT Calculation of Some New Indolo[3,2-c]Isoquinoiline Hybrids |
Vaijinath A. Verma, Rajkumar S. Meti, Anand R. Saundane, Ramesh Londonkar, Venkat M. Shinde, Dushyanth R. Vennapu, Raju Shamrao |
| 29 |
[GO] |
2021―Nov―03 |
Gourava and Hyper-Gourava Polynomials of Some Chemical Structures Applied for the Treatment of COVID-19 |
B. Basavanagoud, Shruti Policepatil, Muhammad Kamran Siddiqui |
| 30 |
[GO] |
2021―Oct―27 |
Topological Co-indices of Hydroxyethyl Starch Conjugated with Hydroxychloroquine Used for COVID-19 Treatment |
Jun Yang, Mehwish Hussain Muhammad, Muhammad Kamran Siddiqui, Muhammad Farhan Hanif, Muhammad Nasir, Safdar Ali, Jia-Bao Liu |
| 31 |
[GO] |
2021―Oct―23 |
On Topological Descriptors and Curvilinear Regression Analysis of Antiviral Drugs Used in COVID-19 Treatment |
Vignesh Ravi, Muhammad Kamran Siddiqui, Natarajan Chidambaram, Kalyani Desikan |
| 32 |
[GO] |
2021―Jun―11 |
Results about Molecular Structure of Chloroquine and Hydroxychloroquine for the Treatment Coronavirus |
Akbar Jahanbani |
| 33 |
[GO] |
2021―Jun―04 |
Quantitative Structure Analysis of Some Molecules in Drugs Used in the Treatment of COVID-19 with Topological Indices |
Özge Çolakoğlu Havare |
| 34 |
[GO] |
2021―Jan―27 |
Topological Study of Hydroxychloroquine Conjugated Molecular Structure Used for Novel Coronavirus (COVID-19) Treatment |
Abdul Rauf, Muhammad Ishtiaq, Muhammad Kamran Siddiqui |
| 35 |
[GO] |
2021―Jan―19 |
Different Versions of Atom-Bond Connectivity Indices of Some Molecular Structures: Applied for the Treatment and Prevention of COVID-19 |
B. Chaluvaraju, Ameer Basha Shaikh |
| 36 |
[GO] |
2020―Dec―02 |
On Entropy Measures of Polycyclic Hydroxychloroquine Used for Novel Coronavirus (COVID-19) Treatment |
Shazia Manzoor, Muhammad Kamran Siddiqui, Sarfraz Ahmad |
| 37 |
[GO] |
2020―May―27 |
Topological Indices of Some Chemical Structures Applied for the Treatment of COVID-19 Patients |
Sourav Mondal, Nilanjan De, Anita Pal |
