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COVID answers in Scientific Journals all over the world

Elsevier: Journal of Molecular Graphics and Modelling
  original article Date Title Authors   All Authors
1 [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
2 [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
3 [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
4 [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
5 [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
6 [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
7 [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
8 [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
9 [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)
10 [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
11 [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
12 [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
13 [GO] 2021―Feb―05 Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins Sara Morsy, Ahmed Morsy
14 [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
15 [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
16 [GO] 2020―Dec―04 Effect of nelfinavir stereoisomers on coronavirus main protease: molecular docking, molecular dynamics simulation and MM/GBSA study Mohsen Sargolzaei
17 [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
18 [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)
19 [GO] 2020―Sep―24 Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach Bello Martiniano
20 [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)
21 [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
22 [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
23 [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)
24 [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
25 [GO] 2020―Aug―11 Structural Analysis of Experimental Drugs Binding to the SARS-CoV-2 Target TMPRSS2 David J. Huggins
26 [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
27 [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
28 [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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