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original article |
Date |
Title |
Authors Max. 6 Authors |
| 1 |
[GO] |
2025―Sep―13 |
Structural insights into TLR4 activation by SARS-CoV-2 spike protein: implications for inflammatory response modulation |
Priya Prakasam, Thripthi Nagesh Shenoy, Abdul Ajees Abdul Salam, Syed Ibrahim Basheer Ahamed |
| 2 |
[GO] |
2025―Sep―07 |
9-fluorenone-based synthetic sulfonamide compounds as dual inhibitors of SARS-CoV-2 Main-Protease and Papain-like Protease |
Sudesna Das, Prasad Sunnapu, Mohammed Rafi, Yasmin Begum, Sudip Dey, Akshay Joshi, Nittu Singh, Krishan Gopal Thakur, Parasuraman Jaisankar, Umesh Prasad Singh |
| 3 |
[GO] |
2025―Aug―16 |
Antiviral efficacy of honey bee antimicrobial peptides against SARS-CoV-2 |
Roy Dinata, Piyush Baindara, Chettri Arati, Guruswami Gurusubramanian |
| 4 |
[GO] |
2025―Aug―13 |
Design, synthesis and SARS-CoV-2 main protease inhibitory activities of 2-arylthiomethyl-6-bromoindole derivatives |
Zong Xinyu, Li Xiaoyang, Liu Shiyu, Jin Guanxuan, Yang Kan, Wang Chunnong, Li Longfei, Cao Fei, Li Wan |
| 5 |
[GO] |
2025―Apr―04 |
Discovery and optimization of AAK1 inhibitors based on 1H-indazole scaffold for the potential treatment of SARS-CoV-2 infection |
Zi Hui, Haowen Deng, Yueying Xu, Yuan Gao, Chenfeng Zhai, Nian-Dong Mao, Hao Che, Zhen Li, Yuting Zhang, Hang Zhang, Tian Xie, Xiang-Yang Ye |
| 6 |
[GO] |
2025―Feb―08 |
Designing a multi-epitope vaccine candidate against pandemic influenza a virus: an immunoinformatics and structural vaccinology approach |
Mahesh Samantaray, Shilpa Sri Pushan, Muthukumaran Rajagopalan, Kajal Abrol, Jayarani Basumatari, T. P. Krishna Murthy, Amutha Ramaswamy |
| 7 |
[GO] |
2024―Nov―29 |
Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 Mpro inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis |
Annesha Chakraborty, Vignesh Krishnan, Subbiah Thamotharan |
| 8 |
[GO] |
2024―Oct―09 |
A deep drug prediction framework for viral infectious diseases using an optimizer-based ensemble of convolutional neural network: COVID-19 as a case study |
A. S. Aruna, K. R. Remesh Babu, K. Deepthi |
| 9 |
[GO] |
2024―Aug―23 |
One pot multi-component synthesis of novel functionalized pyrazolo furan-2(5H)-one derivatives: in vitro, DFT, molecular docking, and pharmacophore studies, as coronavirus inhibitors |
Doaa M. Elsisi, Ashraf M. Mohamed, Mohamed G. Seadawy, Aya Ahmed, Eman S. Abou-Amra |
| 10 |
[GO] |
2023―Nov―09 |
An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likeness, pharmacophore, molecular docking, and DFT exploration |
Ahmed M. El-Saghier, Souhaila S. Enaili, Aly Abdou, Asmaa M. Kadry |
| 11 |
[GO] |
2023―Nov―07 |
An in-silico scaffold- hopping approach to design novel inhibitors against gp130: A potential therapeutic application in cancer and Covid-19 |
Alankar Roy, Ishani Paul, Shreya Luharuka, Sujay Ray |
| 12 |
[GO] |
2023―Jul―22 |
In-vitro antiviral activity and in-silico targeted study of quinoline-3-carboxylate derivatives against SARS-Cov-2 isolate |
Ravi Kumar Mittal, Priyank Purohit, Murugesan Sankaranarayanan, Mohammed Muzaffar-Ur-Rehman, Donatella Taramelli, Lucia Signorini, Maria Dolci, Nicoletta Basilico |
| 13 |
[GO] |
2023―Feb―24 |
Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds |
Trung Hai Nguyen, Quynh Mai Thai, Minh Quan Pham, Pham Thi Hong Minh, Huong Thi Thu Phung |
| 14 |
[GO] |
2022―Dec―22 |
Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern |
Raj Kumar Chinnadurai, Saravanaraman Ponne, Loganathan Chitra, Rajender Kumar, Palvannan Thayumanavan, Balanehru Subramanian |
| 15 |
[GO] |
2022―Dec―01 |
Evaluation of action of steroid molecules on SARS-CoV-2 by inhibiting NSP-15, an endoribonuclease |
Anantha Krishnan Dhanabalan, Sriram Srinivasa Raghavan, Selvakumar Rajendran, Velavan Ramasamy, Shaik Abdul Azeez Abdul, Nandhagopal Narayanasamy, Gunasekaran Krishnasamy |
| 16 |
[GO] |
2022―Nov―18 |
Nanobody-peptide-conjugate (NPC) for passive immunotherapy against SARS-CoV-2 variants of concern (VoC): a prospective pan-coronavirus therapeutics |
Mamta Panda, Elora Kalita, Satyendra Singh, Ketan Kumar, Vijay Kumar Prajapati |
| 17 |
[GO] |
2022―Nov―10 |
2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach |
Maneesha Murali, Bhagyalakshmi Nair, V. R. Vishnu, T. P. Aneesh, Lekshmi R. Nath |
| 18 |
[GO] |
2022―Sep―03 |
Retraction Note: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy |
Amgad M. Rabie |
| 19 |
[GO] |
2022―Aug―29 |
Correction to: Setomimycin as a potential molecule for COVID-19 target: in silico approach and in vitro validation |
Ravi S. Manhas, Harshita Tiwari, Mateen Noor, Ajaz Ahmed, Jyoti Vishwakarma, Raja B. M. Tripathi, Ravishankar Ramachandran, Sreedhar Madishetti, Debaraj Mukherjee, Amit Nargotra, Asha Chaubey |
| 20 |
[GO] |
2022―Aug―18 |
Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease |
Rajarshi Roy, Md Fulbabu Sk, Omprakash Tanwar, Parimal Kar |
| 21 |
[GO] |
2022―Jun―23 |
In silico drug repurposing for coronavirus (COVID-19): screening known HCV drugs against the SARS-CoV-2 spike protein bound to angiotensin-converting enzyme 2 (ACE2) (6M0J) |
Konstantinos G. Kalamatianos |
| 22 |
[GO] |
2022―Jun―12 |
Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening |
Md. Nazmus Samdani, Niaz Morshed, Rumman Reza, Muhammad Asaduzzaman, Abul Bashar Mir Md. Khademul Islam |
| 23 |
[GO] |
2022―May―31 |
Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology |
Dipta Dey, Rajib Hossain, Partha Biswas, Priyanka Paul, Md. Aminul Islam, Tanzila Ismail Ema, Bibhuti Kumar Gain, Mohammad Mehedi Hasan, Shabana Bibi, Muhammad Torequl Islam, Md. Ataur Rahman, Bonglee Kim |
| 24 |
[GO] |
2022―May―27 |
Setomimycin as a potential molecule for COVID-19 target: in silico approach and in vitro validation |
Ravi S. Manhas, Harshita Tiwari, Mateen Noor, Ajaz Ahmed, Jyoti Vishwakarma, Raja B. M. Tripathi, Ravishankar Ramachandran, Sreedhar Madishetti, Debaraj Mukherjee, Asha Chaubey, Amit Nargotra |
| 25 |
[GO] |
2022―May―04 |
Discovery of adapalene and dihydrotachysterol as antiviral agents for the Omicron variant of SARS-CoV-2 through computational drug repurposing |
Ozkan Fidan, Somdutt Mujwar, Mateusz Kciuk |
| 26 |
[GO] |
2022―Mar―08 |
Chemical composition and therapeutic mechanism of Xuanbai Chengqi Decoction in the treatment of COVID-19 by network pharmacology, molecular docking and molecular dynamic analysis |
Liming Fan, Shuai Feng, Ting Wang, Xinli Ding, Xinxin An, Zhen Wang, Kun Zhou, Minjuan Wang, Xifeng Zhai, Yang Li |
| 27 |
[GO] |
2022―Mar―03 |
Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction |
Armi M. Chaudhari, Indra Singh, Madhvi Joshi, Amrutlal Patel, Chaitanya Joshi |
| 28 |
[GO] |
2022―Feb―18 |
Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach |
Oscar Bertran, Didac Martí, Juan Torras, Pau Turon, Carlos Alemán |
| 29 |
[GO] |
2022―Feb―13 |
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach |
Sathaiah Gunaseelan, Malaisamy Arunkumar, Manikka Kubendran Aravind, Santhalingam Gayathri, Senthil Rajkeerthana, Verma Mohankumar, Balasubramaniem Ashokkumar, Perumal Varalakshmi |
| 30 |
[GO] |
2022―Feb―09 |
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2 |
Ismail Celik, Abbas Khan, Fenny Martha Dwivany, Dong-Qing Wei, Trina Ekawati Tallei |
| 31 |
[GO] |
2022―Jan―10 |
A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study |
Jurica Novak, Vladimir A. Potemkin |
| 32 |
[GO] |
2022―Jan―09 |
Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2 |
Avinash Mishra, Anurag S. Rathore |
| 33 |
[GO] |
2022―Jan―07 |
Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology |
Neha Choudhary, Vikram Singh |
| 34 |
[GO] |
2021―Oct―13 |
Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation |
Tushar Joshi, Priyanka Sharma, Shalini Mathpal, Tanuja Joshi, Priyanka Maiti, Mahesha Nand, Veena Pande, Subhash Chandra |
| 35 |
[GO] |
2021―Sep―30 |
Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation |
Rohit Patel, Jignesh Prajapati, Priyashi Rao, Rakesh M. Rawal, Meenu Saraf, Dweipayan Goswami |
| 36 |
[GO] |
2021―Sep―04 |
Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro |
Anbuselvam Mohan, Nicole Rendine, Mohammed Kassim Sudheer Mohammed, Anbuselvam Jeeva, Hai-Feng Ji, Venkateswara Rao Talluri |
| 37 |
[GO] |
2021―Jul―09 |
Hemagglutinin-esterase cannot be considered as a candidate for designing drug against COVID-19 |
Milad Zandi, Saber Soltani |
| 38 |
[GO] |
2021―Jul―02 |
In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2 |
Rahman Abdizadeh, Farzin Hadizadeh, Tooba Abdizadeh |
| 39 |
[GO] |
2021―Jun―24 |
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach |
Henrique S. Fernandes, Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira |
| 40 |
[GO] |
2021―Jun―12 |
Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular docking and dynamic simulation study |
R. P. Vivek-Ananth, Sankaran Krishnaswamy, Areejit Samal |
| 41 |
[GO] |
2021―Jun―09 |
Investigating the active compounds and mechanism of HuaShi XuanFei formula for prevention and treatment of COVID-19 based on network pharmacology and molecular docking analysis |
Juan Wang, Wen Ge, Xin Peng, Lixia Yuan, Shuaibing He, Xuyan Fu |
| 42 |
[GO] |
2021―May―18 |
Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow |
Paritosh Parmar, Priyashi Rao, Abhilasha Sharma, Arpit Shukla, Rakesh M. Rawal, Meenu Saraf, Baldev V. Patel, Dweipayan Goswami |
| 43 |
[GO] |
2021―May―07 |
Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC-MS/LC-MS characterization, molecular docking and molecular dynamics simulation |
Sanjib Kumar Das, Saurov Mahanta, Bhaben Tanti, Hui Tag, Pallabi Kalita Hui |
| 44 |
[GO] |
2021―Apr―15 |
Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation |
Bhaskarjyoti Gogoi, Purvita Chowdhury, Nabajyoti Goswami, Neelutpal Gogoi, Tufan Naiya, Pankaj Chetia, Saurov Mahanta, Dipak Chetia, Bhaben Tanti, Probodh Borah, Pratap Jyoti Handique |
| 45 |
[GO] |
2021―Apr―12 |
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach |
Shovonlal Bhowmick, Achintya Saha, Sameh Mohamed Osman, Fatmah Ali Alasmary, Tahani Mazyad Almutairi, Md Ataul Islam |
| 46 |
[GO] |
2021―Apr―06 |
Identifying structural-functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular dynamics simulation |
Priyashi Rao, Rohit Patel, Arpit Shukla, Paritosh Parmar, Rakesh M. Rawal, Meenu Saraf, Dweipayan Goswami |
| 47 |
[GO] |
2021―Mar―30 |
Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors |
Anshul Shakya, Rupesh V. Chikhale, Hans Raj Bhat, Fatmah Ali Alasmary, Tahani Mazyad Almutairi, Surajit Kumar Ghosh, Hassna Mohammed Alhajri, Siham A. Alissa, Shuchi Nagar, Md Ataul Islam |
| 48 |
[GO] |
2021―Mar―25 |
In silico evaluation of potential inhibitory activity of remdesivir, favipiravir, ribavirin and galidesivir active forms on SARS-CoV-2 RNA polymerase |
Ismail Celik, Meryem Erol, Zekeriya Duzgun |
| 49 |
[GO] |
2021―Mar―06 |
Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery |
Sk. Abdul Amin, Kalyan Ghosh, Samayaditya Singh, Insaf Ahmed Qureshi, Tarun Jha, Shovanlal Gayen |
| 50 |
[GO] |
2021―Feb―14 |
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19 |
Himanshu Rai, Atanu Barik, Yash Pal Singh, Akhil Suresh, Lovejit Singh, Gourav Singh, Usha Yogendra Nayak, Vikash Kumar Dubey, Gyan Modi |
| 51 |
[GO] |
2021―Jan―25 |
Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis |
Rupesh Chikhale, Saurabh K. Sinha, Manish Wanjari, Nilambari S. Gurav, Muniappan Ayyanar, Satyendra Prasad, Pukar Khanal, Yadu Nandan Dey, Rajesh B. Patil, Shailendra S. Gurav |
| 52 |
[GO] |
2021―Jan―05 |
First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery |
Sk. Abdul Amin, Suvankar Banerjee, Samayaditya Singh, Insaf Ahmed Qureshi, Shovanlal Gayen, Tarun Jha |
| 53 |
[GO] |
2021―Jan―05 |
COVID-19: inflammatory responses, structure-based drug design and potential therapeutics |
Neetu Tripathi, Neeraj Tripathi, Manoj Kumar Goshisht |
| 54 |
[GO] |
2021―Jan―04 |
Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19) |
Shobha Upreti, Jyoti Sankar Prusty, Satish Chandra Pandey, Awanish Kumar, Mukesh Samant |
| 55 |
[GO] |
2021―Jan―04 |
Curse of La Corona: unravelling the scientific and psychological conundrums of the 21st century pandemic |
Arpit Shukla, Paritosh Parmar, Gitanjali Kapoor, Dweipayan Goswami, Chaitanya Kumar Jha, Baldev Patel, Meenu Saraf |
| 56 |
[GO] |
2021―Jan―03 |
CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy |
Amgad M. Rabie |
| 57 |
[GO] |
2021―Jan―03 |
The anti-HCV, Sofosbuvir, versus the anti-EBOV Remdesivir against SARS-CoV-2 RNA dependent RNA polymerase in silico |
Abdo A. Elfiky, Eman B. Azzam, Medhat W. Shafaa |
| 58 |
[GO] |
2021―Jan―02 |
Designing of peptide aptamer targeting the receptor-binding domain of spike protein of SARS-CoV-2: an in silico study |
Arpita Devi, Nyshadham S. N. Chaitanya |
| 59 |
[GO] |
2020―Nov―25 |
Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease |
Neelutpal Gogoi, Purvita Chowdhury, Ashis Kumar Goswami, Aparoop Das, Dipak Chetia, Bhaskarjyoti Gogoi |
| 60 |
[GO] |
2020―Nov―17 |
Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2 |
Olusola Olalekan Elekofehinti, Opeyemi Iwaloye, Sunday Solomon Josiah, Akeem Olalekan Lawal, Moses Orimoloye Akinjiyan, Esther Opeyemi Ariyo |
| 61 |
[GO] |
2020―Oct―20 |
Using Chou’s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors |
Hemlata Pundir, Tanuja Joshi, Tushar Joshi, Priyanka Sharma, Shalini Mathpal, Subhash Chandra, Sushma Tamta |
| 62 |
[GO] |
2020―Sep―30 |
A multimodal deep learning-based drug repurposing approach for treatment of COVID-19 |
Seyed Aghil Hooshmand, Mohadeseh Zarei Ghobadi, Seyyed Emad Hooshmand, Sadegh Azimzadeh Jamalkandi, Seyed Mehdi Alavi, Ali Masoudi-Nejad |
| 63 |
[GO] |
2020―Sep―29 |
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation |
Chirag N. Patel, Sivakumar Prasanth Kumar, Himanshu A. Pandya, Rakesh M. Rawal |
| 64 |
[GO] |
2020―Sep―02 |
Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to |
Probir Kumar Ojha, Supratik Kar, Jillella Gopala Krishna, Kunal Roy, Jerzy Leszczynski |
| 65 |
[GO] |
2020―Jul―31 |
Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach |
Ashish M. Kanhed, Dushyant V. Patel, Divya M. Teli, Nirav R. Patel, Mahesh T. Chhabria, Mange Ram Yadav |
| 66 |
[GO] |
2020―Jun―29 |
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19 |
Tanuja Joshi, Priyanka Sharma, Tushar Joshi, Hemlata Pundir, Shalini Mathpal, Subhash Chandra |
