|
original article |
Date |
Title |
Authors Max. 6 Authors |
1 |
[GO] |
2024―Jun―13 |
Impact of mutations in SARS-CoV-2 recombinant sub-variant XBB.1.16 on the binding affinity with Human ACE2 receptor |
Syeda Sumayya Tariq, Komal Zia, Mohammad Nur-e-Alam, Dmitry Nerukh, Vladimir S. Farafonov, Zaheer Ul-Haq |
2 |
[GO] |
2024―May―26 |
Utilization of the EpiMed Coronabank Chemical Collection to identify potential SARS-CoV-2 antivirals: in silico studies targeting the nsp14 ExoN domain and PLpro naphthalene binding site |
Julia J. Liang, Eleni Pitsillou, Hannah L.Y. Lau, Cian P. Mccubbery, Hockxuen Gan, Andrew Hung, Tom C. Karagiannis |
3 |
[GO] |
2024―Jan―29 |
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach |
K.S. Sandhya, Arsha A. Kishore, Arun Unni, P. Sunitha, Sajithra C. V, Achuthsankar S. Nair |
4 |
[GO] |
2023―Nov―15 |
Discovery of pyrimidoindol and benzylpyrrolyl inhibitors targeting SARS-CoV-2 main protease (Mpro) through pharmacophore modelling, covalent docking, and biological evaluation |
Radwa E. Mahgoub, Feda E. Mohamed, Bassam R. Ali, Juliana Ferreira, Wael M. Rabeh, Noor Atatreh, Mohammad A. Ghattas |
5 |
[GO] |
2023―Nov―10 |
A repository of COVID-19 related molecular dynamics simulations and utilisation in the context of nsp10-nsp16 antivirals |
Julia J. Liang, Eleni Pitsillou, Andrew Hung, Tom C. Karagiannis |
6 |
[GO] |
2023―Nov―10 |
Understanding the contagiousness of Covid-19 strains: A Geometric approach |
Paola Vottero, Elena Carlotta Olivetti, Lucia Chiara D'Agostino, Luca Di Grazia, Enrico Vezzetti, Maral Aminpour, Jacek Adam Tuszynski, Federica Marcolin |
7 |
[GO] |
2023―Nov―07 |
In silico investigation of Komaroviquinone as a potential inhibitor of SARS-CoV-2 main protease (Mpro): Molecular docking, molecular dynamics, and QM/MM approaches |
Samuel J.M. Santos, Antoninho Valentini |
8 |
[GO] |
2023―Aug―16 |
EpiMed Coronabank Chemical Collection: Compound selection, ADMET analysis, and utilisation in the context of potential SARS-CoV-2 antivirals |
Eleni Pitsillou, Raymond C. Beh, Julia J. Liang, Thinh Sieu Tang, Xun Zhou, Ya Yun Siow, Yinghao Ma, Zifang Hu, Zifei Wu, Andrew Hung, Tom C. Karagiannis |
9 |
[GO] |
2023―Jun―10 |
Identification of key mutations responsible for the enhancement of receptor-binding affinity and immune escape of SARS-CoV-2 Omicron variant |
Wei Bu Wang, Yi Bo Ma, Ze Hua Lei, Xue Feng Zhang, Jiao Li, Shan Shan Li, Ze Yuan Dong, Yu Liang, Qi Ming Li, Ji Guo Su |
10 |
[GO] |
2023―Jun―01 |
Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations |
Nguyen Minh Tam, Trung Hai Nguyen, Minh Quan Pham, Nam Dao Hong, Nguyen Thanh Tung, Van V. Vu, Duong Tuan Quang, Son Tung Ngo |
11 |
[GO] |
2023―Apr―10 |
Exploring polyamine interactions and binding pockets in SARS-CoV-2 ORF3a |
Panisak Boonamnaj, R.B. Pandey, Pornthep Sompornpisut |
12 |
[GO] |
2023―Feb―22 |
Unveiling mutation effects on the structural dynamics of the main protease from SARS-CoV-2 with hybrid simulation methods |
P. Gasparini, E.A. Philot, S.Q. Pantaleão, N.E.S.M. Torres-Bonfim, A. Kliousoff, R.C.N. Quiroz, D. Perahia, R.P. Simões, A.J. Magro, A.L. Scott |
13 |
[GO] |
2022―Dec―14 |
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern |
Marni E. Cueno, Keiichi Taketsuna, Mitsuki Saito, Sara Inoue, Kenichi Imai |
14 |
[GO] |
2022―Nov―25 |
Modelling SARS-CoV-2 spike-protein mutation effects on ACE2 binding |
Shivani Thakur, Rajaneesh Kumar Verma, Kasper Planeta Kepp, Rukmankesh Mehra |
15 |
[GO] |
2022―Oct―22 |
Atomistic insights into the binding of SARS-CoV-2 spike receptor binding domain with the human ACE2 receptor: The importance of residue 493 |
Camryn Carter, Justin Airas, Carol A. Parish |
16 |
[GO] |
2022―Aug―18 |
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and binding free energy calculations |
Liying Shi, Zeyu Wen, Yu Song, Jian Wang, Dayong Yu |
17 |
[GO] |
2022―Aug―04 |
Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE2 |
Mert Golcuk, Ahmet Yildiz, Mert Gur |
18 |
[GO] |
2022―Jul―01 |
In silico analysis of SARS-CoV-2 spike protein N501Y and N501T mutations effects on human ACE2 binding |
Hasan Çubuk, Mehmet Özbi̇l |
19 |
[GO] |
2022―Apr―27 |
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2 |
Chanyoub Park, Changsun Eun |
20 |
[GO] |
2022―Apr―21 |
Inhibitory mechanism of Ambroxol and Bromhexine Hydrochlorides as potent blockers of molecular interaction between SARS-CoV-2 spike protein and human angiotensin-converting Enzyme-2 |
Idowu A. Kehinde, Anu Egbejimi, Manvir Kaur, Collins Onyenaka, Tolulope Adebusuyi, Omonike A. Olaleye |
21 |
[GO] |
2022―Apr―18 |
The SARS-CoV-2 helicase as a target for antiviral therapy: Identification of potential small molecule inhibitors by in silico modelling |
Eleni Pitsillou, Julia Liang, Andrew Hung, Tom C. Karagiannis |
22 |
[GO] |
2022―Apr―14 |
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study |
Bipasa Kar, Budheswar Dehury, Mahender Kumar Singh, Sanghamitra Pati, Debdutta Bhattacharya |
23 |
[GO] |
2022―Apr―14 |
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern |
Nabanita Mandal, Aditya K. Padhi, Soumya Lipsa Rath |
24 |
[GO] |
2022―Apr―12 |
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2 |
John Omo-Osagie Uhomoibhi, Francis Oluwole Shode, Kehinde Ademola Idowu, Saheed Sabiu |
25 |
[GO] |
2022―Jan―05 |
Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase |
Bryan A. Raubenolt, Naeyma Islam, Christoper M. Summa, Steven W. Rick |
26 |
[GO] |
2021―Dec―21 |
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches |
Shovonlal Bhowmick, Achintya Saha, Nora Abdullah AlFaris, Jozaa Zaidan ALTamimi, Zeid A. ALOthman, Tahany Saleh Aldayel, Saikh Mohammad Wabaidur, Md Ataul Islam |
27 |
[GO] |
2021―Oct―14 |
Predicting novel drug candidates against Covid-19 using generative deep neural networks |
Santhosh Amilpur, Raju Bhukya |
28 |
[GO] |
2021―Oct―12 |
Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition |
Julia Liang, Eleni Pitsillou, Katherine Ververis, Victor Guallar, Andrew Hung, Tom C. Karagiannis |
29 |
[GO] |
2021―Oct―05 |
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease |
Marina Macchiagodena, Marco Pagliai, Piero Procacci |
30 |
[GO] |
2021―Sep―29 |
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals |
Yusuf Şimşek, Sahra Setenay Baran, Belma Aslım |
31 |
[GO] |
2021―Sep―17 |
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies |
Wei Bu Wang, Yu Liang, Yu Qin Jin, Jing Zhang, Ji Guo Su, Qi Ming Li |
32 |
[GO] |
2021―Sep―09 |
Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study |
Saima Reyaz, Alvea Tasneem, Gyan Prakash Rai, Hridoy R. Bairagya |
33 |
[GO] |
2021―Jul―28 |
Structure-based study of immune receptors as eligible binding targets of coronavirus SARS-CoV-2 spike protein |
Saeed Mobini, Milad Chizari, Ladan Mafakher, Elmira Rismani, Elham Rismani |
34 |
[GO] |
2021―Jun―23 |
Transcription Factor NF-κB as Target for SARS-CoV-2 Drug Discovery Efforts Using Inflammation-based QSAR Screening Model |
Tarek Kanan, Duaa Kanan, Ebrahim Jaafar Al Shardoub, Serdar Durdagi |
35 |
[GO] |
2021―Jun―17 |
Energetic and structural basis for the differences in infectivity between the wild-type and mutant spike proteins of SARS-CoV-2 in the Mexican population |
Nazmul Hussain |
36 |
[GO] |
2021―Jun―03 |
Examining the Interactions Scorpion Venom Peptides (HP1x090, Meucin-13, and Meucin-18) with the Receptor Binding Domain of the Coronavirus Spike Protein to design a Mutated Therapeutic Peptide |
Karim Mahnam, Maryam Lotfi, Farzaneh Ahmadi Shapoorabadi |
37 |
[GO] |
2021―Apr―20 |
Modelling studies reveal the importance of the C-terminal inter motif loop of NSP1 as a promising target site for drug discovery and screening of potential phytochemicals to combat SARS-CoV-2 |
Dhamodharan Prabhu, Sundaraj Rajamanikandan, Muthusamy Sureshan, Jeyaraman Jeyakanthan, Kadhirvel Saraboji |
38 |
[GO] |
2021―Apr―15 |
In Silico Approach for Identifying Natural Lead Molecules Against SARS-COV-2 |
Shiv Shankar Gupta, Ashwani Kumar, Ravi Shankar, Upendra Sharma |
39 |
[GO] |
2021―Mar―20 |
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study |
Mahmoud A.A. Ibrahim, Eslam A.R. Mohamed, Alaa H.M. Abdelrahman, Khaled S. Allemailem, Mahmoud F. Moustafa, Ahmed M. Shawky, Ali Mahzari, Abdulrahim Refdan Hakami, Khlood A.A. Abdeljawaad, Mohamed A.M. Atia |
40 |
[GO] |
2021―Mar―06 |
Which Species does the Virus Like Most: Binding Modes Study between SARS-CoV-2 S Protein and ACE2 Receptor |
Sheng Guo, Jing Yang, Yu Lei, Bin Liu, Wei Zhang, Li Zhang, Zhili Zuo |
41 |
[GO] |
2021―Feb―23 |
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing Molecular Docking and Molecular Dynamics (MD) Simulations |
Chirag N. Patel, Dweipayan Goswami, Dharmesh G. Jaiswal, Robin M. Parmar, Hitesh A. Solanki, Himanshu A. Pandya |
42 |
[GO] |
2021―Feb―23 |
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms |
Daniel M. Shadrack, Geradius Deogratias, Lucy W. Kiruri, Hulda S. Swai, John-Mary Vianney, Stephen S. Nyandoro |
43 |
[GO] |
2021―Feb―05 |
Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins |
Sara Morsy, Ahmed Morsy |
44 |
[GO] |
2021―Jan―26 |
Interaction of small molecules with the SARS-CoV-2 papain-like protease: In silico studies and in vitro validation of protease activity inhibition using an enzymatic inhibition assay |
Eleni Pitsillou, Julia Liang, Katherine Ververis, Andrew Hung, Tom C. Karagiannis |
45 |
[GO] |
2021―Jan―04 |
A potential solution to avoid overdose of mixed drugs in the event of Covid-19: nanomedicine at the heart of the Covid-19 pandemic |
Eric Duverger, Guillaume Herlem, Fabien Picaud |
46 |
[GO] |
2020―Dec―04 |
Effect of nelfinavir stereoisomers on coronavirus main protease: molecular docking, molecular dynamics simulation and MM/GBSA study |
Mohsen Sargolzaei |
47 |
[GO] |
2020―Oct―16 |
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model |
Satyabrata Majumder, Dwaipayan Chaudhuri, Joyeeta Datta, Kalyan Giri |
48 |
[GO] |
2020―Oct―13 |
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of Coronavirus |
C.N. Prashantha, K. Gouthami, L. Lavanya, Sivaramireddy Bhavanam, Ajay Jain, R.G. Shakthiraju, V. Suraj, K.V. Sahana, H.S. Sujana, N.M. Guruprasad, R. Ramachandra |
49 |
[GO] |
2020―Sep―24 |
Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach |
Bello Martiniano |
50 |
[GO] |
2020―Sep―24 |
MEDT Study of the 1,3-DC Reaction of Diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with Protease (Mpro) of nCoV-2 |
M. Salah, M.E. Belghiti, A.O. Aitouna, A. Zeroual, S. Jorio, H. El Alaoui Abdellaoui, H. El Hadki, K. Marakchi, N. Komiha |
51 |
[GO] |
2020―Sep―21 |
An in-silico evaluation of COVID-19 main protease with clinically approved drugs |
Wafa Tachoua, Kabrine Mohamed, Mamona Mushtaq, Zaheer Ulhaq |
52 |
[GO] |
2020―Sep―02 |
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach |
Ikechukwu Achilonu, Emmanuel Amarachi Iwuchukwu, Okechinyere Juliet Achilonu, Manuel Antonio Fernandes, Yasien Sayed |
53 |
[GO] |
2020―Aug―21 |
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2 |
Manisha Prajapat, Nishant Shekhar, Phulen Sarma, Pramod Avti, Sanjay Singh, Hardeep Kaur, Anusuya Bhattacharyya, Subodh Kumar, Saurabh Sharma, Ajay Prakash, Bikash Medhi |
54 |
[GO] |
2020―Aug―18 |
Molecular Modelling Investigation for Drugs and Nutraceuticals against Protease of SARS-CoV-2 |
Kanchanok Kodchakorn, Yong Poovorawan, Kamol Suwannakarn, Prachya Kongtawelert |
55 |
[GO] |
2020―Aug―11 |
Structural Analysis of Experimental Drugs Binding to the SARS-CoV-2 Target TMPRSS2 |
David J. Huggins |
56 |
[GO] |
2020―Jul―24 |
Polyacylated anthocyanins constructively network with catalytic dyad residues of 3CLpro of 2019-nCoV than monomeric anthocyanins: A structural-relationship activity study with 10 anthocyanins using in-silico approaches |
Ibrahim Khalifa, Asad Nawaz, Remah Sobhy, Sami A. Althawb, Hassan Barakat |
57 |
[GO] |
2020―Jul―23 |
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: insights from a molecular mechanics-assisted structure-based virtual screening experiment |
Kerem Teralı, Buket Baddal, Hayrettin Ozan Gülcan |
58 |
[GO] |
2020―Jul―15 |
Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation |
Koichiro Kato, Teruki Honma, Kaori Fukuzawa |