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original article |
Date |
Title |
Authors All Authors |
| 1 |
[GO] |
2026―Apr―17 |
Targeting SARS-CoV-2 main protease (3CLpro) with Paeonia-derived phytochemicals |
Cemal Sandalli, Safiye Merve Bostancioglu, Aytul Sandalli, Emine Akyuz Turumtay, Dana Almohazey, Moneerah Alsaeed, et al. (+8) Galyah Alhamid, Ali A. Rabaan, Halbay Turumtay, Ei-ichi Ami, Christian L. Lorson, Mark Hannink, Kamal Singh, Huseyin Tombuloglu |
| 2 |
[GO] |
2026―Apr―17 |
Modernising antiviral drug discovery: harnessing medicinal plants through machine learning and metabolomics to target the SARS-CoV-2 main protease |
Anathi Msobo, Pfano Witness Maphari, Gerrit Koorsen, Abdel Nasser B. Singab, Msizi I. Mhlongo |
| 3 |
[GO] |
2026―Feb―26 |
Computational screening of lichen bioactive compounds as a potential antiviral agent against SARS-CoV-2 main proteases |
S. Jeya Preethi, A. Yamuna, M. Arunkumar, E. Murugesh, P. Ponmurugan, P. Shanmughavel |
| 4 |
[GO] |
2026―Feb―19 |
Deciphering the potential of flavonols as SARS-CoV-2 MPro inhibitors: an in silico investigation using pass prediction, molecular docking, molecular dynamics simulation and ADMET analysis |
Athira E, Jibin K. Varughese, Shinta Davis, Deepthi Jose, Vijisha K. Rajan |
| 5 |
[GO] |
2026―Jan―28 |
Structure-based screening of marine carotenoids: fucoxanthin and its derivatives as potential inhibitors of the SARS-CoV-2 nucleocapsid phosphoprotein |
Murali Krishna Paidi, Shivaleela Biradar, T. S. Keshava Prasad |
| 6 |
[GO] |
2026―Jan―27 |
Structure-based insights into novel alkylated pyrrole and flavonoid from Dracaena reflexa as potential inhibitors of SARS-CoV-2 main and spike protease with ADME analysis |
Abha Shukla, Palak Kansal, Swati Vats, Ritu Tyagi, Rishi Kumar Shukla, Kishan Kishan |
| 7 |
[GO] |
2026―Jan―08 |
Mechanistic insights into the synergistic pharmacology of quercetin-kaempferol against SARS-CoV-2 infection |
Farman Ali, Muhammad Zubair Saleem, Muhammad Mohsin, Saleem Ahmad, Waqar Islam, Wasim Qasim, Muhammad Tayyab |
| 8 |
[GO] |
2025―Dec―18 |
Molecular docking and molecular dynamics study of PUFAs from Navicula salinicola: prospective antiviral strategies targeting the SARS-CoV-2 spike protein |
Aiyi Asnawi, Widhya Aligita, Ellin Febrina, Dewi Kurnia, Ivan Andriansyah, La Ode Aman |
| 9 |
[GO] |
2025―Nov―26 |
Thiuram disulfides as prospective inhibitors of 3-chymotrypsin-like cysteine protease: an in-silico approach targeting SARS-CoV-2 |
Segun D. Oladipo, Samuel O. Olalekan, Vincent A. Obakachi, Adesola A. Adeleke, Robert C. Luckay, Abosede A. Badeji |
| 10 |
[GO] |
2025―Oct―27 |
In silico approaches to identify therapeutic drug targets against COVID-19: a detailed review with a case study |
Tanmayee Basu, Atul Kumar Upadhyay |
| 11 |
[GO] |
2025―Oct―22 |
Peripheral blood, lung and brain gene signatures in recovered and deceased patients with COVID-19 |
Eric Twum, Ancha Baranova, Aman Ullah |
| 12 |
[GO] |
2025―Oct―17 |
Targeting SARS-CoV-2 variants with Bromelain: an in-silico study of Spike-ACE2 inhibition using docking, molecular dynamic simulation, and MM-PBSA |
Palash Ahuja, Lawanya Rao, Norine Dsouza |
| 13 |
[GO] |
2025―Sep―05 |
Phytocompounds of Honey mesquite (Prosopis glandulosa) and Lodhra (Symplocos racemosa) in the management of COVID-19 associated rheumatoid arthritis (CARA) |
Gargi Sen, Indrani Sarkar, Sandipan Ghosh, Arnab Sen |
| 14 |
[GO] |
2025―Sep―04 |
Structure-guided design and triplicate molecular dynamics evaluation of mutant peptide inhibitors targeting SARS-CoV-2 main protease (Mpro) |
Ankita Bhagat, Lakshmi Mounika Kelam, Nilanjan Samanta, M. Elizabeth Sobhia |
| 15 |
[GO] |
2025―May―31 |
Design and in Silico evaluation of 3’,4’-Dimethoxy flavonol as promising SARS-CoV-2 main protease (Mpro) inhibitor |
Neni Frimayanti, Ihsan Ikhtiarudin, Roni Ardiyansyah, Rahayu Utami, Abdi Wira Septama |
| 16 |
[GO] |
2024―Sep―29 |
Computational targeting of iron uptake proteins in Covid-19 induced mucormycosis to identify inhibitors via molecular dynamics, molecular mechanics and density function theory studies |
Manjima Sen, B. M. Priyanka, D. Anusha, S. Puneetha, Anagha S. Setlur, Chandrashekar Karunakaran, et al. (+3) Amulya Tandur, C. S. Prashant, Vidya Niranjan |
| 17 |
[GO] |
2024―Aug―16 |
In silico analysis of balsaminol as anti-viral agents targeting SARS-CoV-2 main protease, spike receptor binding domain and papain-like protease receptors |
Daniel Danladi Gaiya, Aliyu Muhammad, Joy Sim Musa, Richard Auta, Anthony John Dadah, Rachael Oluwafunmilayo Bello, et al. (+4) Madinat Hassan, Samuel Sunday Eke, Rebecca Imoo Odihi, Musa Sankey |
| 18 |
[GO] |
2024―Mar―28 |
Exploring the viability of Zeatin as a prospective therapeutic candidate for investigating the complex interplay between severe acute respiratory syndrome coronavirus (SARS-CoV) and Alzheimer’s disease |
A. S. Sriranjini, Ashish Thapliyal, Kumud Pant |
| 19 |
[GO] |
2024―Feb―27 |
Steroidal lactones from Withania somnifera effectively target Beta, Gamma, Delta and Omicron variants of SARS-CoV-2 and reveal a decreased susceptibility to viral infection and perpetuation: a polypharmacology approach |
Aditi Srivastava, Rumana Ahmad, Irshad A. Wani, Sahabjada Siddiqui, Kusum Yadav, Anchal Trivedi, et al. (+4) Shivbrat Upadhyay, Ishrat Husain, Tanveer Ahamad, Shivanand S. Dudhagi |
| 20 |
[GO] |
2023―Dec―02 |
Design and study of bioisosteric analogues of the drug Molnupiravir as potential therapeutics against SARS-COV-2: an in silico approach |
Donia Ghedira, Abderrazak Aziz El Harran, Houyem Abderrazak |
| 21 |
[GO] |
2023―Jul―27 |
Development of conserved multi-epitopes based hybrid vaccine against SARS-CoV-2 variants: an immunoinformatic approach |
Allah Rakha Yaseen, Muhammad Suleman, Abdul Salam Qadri, Ali Asghar, Iram Arshad, Daulat Munaza Khan |
| 22 |
[GO] |
2023―Apr―28 |
Exploring the pharmacological aspects of natural phytochemicals against SARS-CoV-2 Nsp14 through an in silico approach |
Arkajit De, Somdatta Bhattacharya, Bishal Debroy, Arijit Bhattacharya, Kuntal Pal |
| 23 |
[GO] |
2022―Jul―26 |
Identification of vaccine candidate against Omicron variant of SARS-CoV-2 using immunoinformatic approaches |
Ruchika Sharma, C. R. Patil, Anoop Kumar, Kalicharan Sharma |
| 24 |
[GO] |
2022―Mar―14 |
Inhibitory effects of selected isoquinoline alkaloids against main protease (Mpro) of SARS-CoV-2, in silico study |
Morteza Sadeghi, Mehran Miroliaei |
| 25 |
[GO] |
2021―Aug―07 |
Identification of lead compounds from large natural product library targeting 3C-like protease of SARS-CoV-2 using E-pharmacophore modelling, QSAR and molecular dynamics simulation |
Olusola Olalekan Elekofehinti, Opeyemi Iwaloye, Olorunfemi R. Molehin, Courage D. Famusiwa |
| 26 |
[GO] |
2021―Jul―27 |
In-silico study of peptide-protein interaction of antimicrobial peptides potentially targeting SARS and SARS-CoV-2 nucleocapsid protein |
Ritu Bansal, Sanika Mohagaonkar, Anamitra Sen, Uzma Khanam, Bhawna Rathi |
| 27 |
[GO] |
2021―Jul―22 |
In silico studies of Potency and safety assessment of selected trial drugs for the treatment of COVID-19 |
Peter Ifeoluwa Adegbola, Olumide Samuel Fadahunsi, Aanuoluwa Eunice Adegbola, Banjo Semire |
| 28 |
[GO] |
2021―Jul―19 |
Computational assessment of select antiviral phytochemicals as potential SARS-Cov-2 main protease inhibitors: molecular dynamics guided ensemble docking and extended molecular dynamics |
Sanjay Sawant, Rajesh Patil, Manoj Khawate, Vishal Zambre, Vaibhav Shilimkar, Suresh Jagtap |
| 29 |
[GO] |
2021―Jul―01 |
In silico analysis of echinocandins binding to the main proteases of coronaviruses PEDV (3CLpro) and SARS-CoV-2 (Mpro) |
Gérard Vergoten, Christian Bailly |
| 30 |
[GO] |
2021―Jun―28 |
Prediction and identification of T cell epitopes of COVID-19 with balanced cytokine response for the development of peptide based vaccines |
Parul Bhatt, Monika Sharma, Sadhna Sharma |
| 31 |
[GO] |
2021―Apr―04 |
Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach |
Rajveer Singh, Anupam Gautam, Shivani Chandel, Vipul Sharma, Arijit Ghosh, Dhritiman Dey, et al. (+3) Syamal Roy, V. Ravichandiran, Dipanjan Ghosh |
| 32 |
[GO] |
2021―Apr―04 |
In search of drugs to alleviate suppression of the host's innate immune responses against SARS-CoV-2 using a molecular modeling approach |
Shuvasish Choudhury, Debojyoti Moulick, Anupom Borah, Purbajyoti Saikia, Muhammed Khairujjaman Mazumder |
| 33 |
[GO] |
2021―Jan―06 |
Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis |
Ayat Ahmed Alrasheid, Mazin Yousif Babiker, Talal Ahmed Awad |
| 34 |
[GO] |
2021―Jan―06 |
In silico investigation of saponins and tannins as potential inhibitors of SARS-CoV-2 main protease (Mpro) |
Victoria Adeola Falade, Temitope Isaac Adelusi, Ibrahim Olaide Adedotun, Misbaudeen Abdul-Hammed, Teslim Alabi Lawal, Saheed Alabi Agboluaje |
| 35 |
[GO] |
2021―Jan―06 |
Designing a conserved peptide-based subunit vaccine against SARS-CoV-2 using immunoinformatics approach |
Elijah Kolawole Oladipo, Ayodeji Folorunsho Ajayi, Olugbenga Samson Onile, Olumuyiwa Elijah Ariyo, Esther Moradeyo Jimah, Louis Odinakaose Ezediuno, et al. (+10) Oluwadunsin Iyanuoluwa Adebayo, Emmanuel Tayo Adebayo, Aduragbemi Noah Odeyemi, Marvellous Oluwaseun Oyeleke, Moyosoluwa Precious Oyewole, Ayomide Samuel Oguntomi, Olawumi Elizabeth Akindiya, Victoria Oyetayo Aremu, Dorcas Olubunmi Aboderin, Julius Kola Oloke |
| 36 |
[GO] |
2020―Dec―04 |
Are losartan and imatinib effective against SARS-CoV2 pathogenesis? A pathophysiologic-based in silico study |
Reza Nejat, Ahmad Shahir Sadr |
| 37 |
[GO] |
2020―Nov―09 |
Peptide modelling and screening against human ACE2 and spike glycoprotein RBD of SARS-CoV-2 |
Shravan B. Rathod, Pravin B. Prajapati, Lata B. Punjabi, Kuntal N. Prajapati, Neha Chauhan, Mohmedyasin F. Mansuri |