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COVID answers in Scientific Journals all over the world


58 Results       Page 1

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Elsevier: Journal of Molecular Graphics and Modelling
  original article Date Title Authors   All 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, et al. (+2)
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, et al. (+5)
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, et al. (+4)
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, et al. (+2)
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, et al. (+4)
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, et al. (+2)
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, et al. (+4)
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, et al. (+5)
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, et al. (+3)
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, et al. (+5)
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
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58 Results       Page 1


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