Investigation of the effect of Hydroxychloroquine, Remdesivir, Oseltamivir and some home remedies in the light of Molecular Dynamics Simulation
DOI:
https://doi.org/10.21467/preprints.246Abstract
Modeling and simulation is another way of finding the interaction between different drugs and chemical species with human cell. Preliminary studies before clinical trial involve computer simulation based on the physical modeling so that clinical trial can be made easier. In many aspects of drug developing, simulation is an essential tool. Here molecular dynamics simulation is performed for the interaction of the spike protein of Covid-19 virus and some of the recently used drugs. Also, the effect of caffeine, theanine, nicotine etc on the virus is found by simulation
Keywords:
COVID-19, Modeling and Simulation, Molecular Dynamics SimulationDownloads
References
P. Zhou, X.L.Yang, X.G.Wang et al., " Pneumonia outbreak associated with a new coronavirus of probable bat origin", Nature , vol. 579, no. 7798, pp. 270-273, Mar. 2020. Available: 10.1038/s41586-020-2012-7.
H. Zhang, J. Penninger, Y. Li, N. Zhong and A. Slutsky, "Angiotensin-converting enzyme 2 (ACE2) as a SARS-CoV-2 receptor: molecular mechanisms and potential therapeutic target", Intensive Care Medicine, vol. 46, no. 4, pp. 586-590, 2020. Available: 10.1007/s00134-020-05985-9.
R. Wölfel et al., "Virological assessment of hospitalized patients with COVID-2019", Nature, vol. 581, no. 7809, pp. 465-469, 2020. Available: 10.1038/s41586-020-2196-x.
T. Singhal, "A Review of Coronavirus Disease-2019 (COVID-19)", The Indian Journal of Pediatrics, vol. 87, no. 4, pp. 281-286, 2020. Available: 10.1007/s12098-020-03263-6.
F. Ye et al., "Delivery of infection from asymptomatic carriers of COVID-19 in a familial cluster", International Journal of Infectious Diseases, vol. 94, pp. 133-138, 2020. Available: 10.1016/j.ijid.2020.03.042.
Y. Bai et al., "Presumed Asymptomatic Carrier Transmission of COVID-19", JAMA, vol. 323, no. 14, p. 1406, 2020. Available: 10.1001/jama.2020.2565.
N. Chintalapudi, G. Battineni and F. Amenta, "COVID-19 virus outbreak forecasting of registered and recovered cases after sixty day lockdown in Italy: A data driven model approach", Journal of Microbiology, Immunology and Infection, vol. 53, no. 3, pp. 396-403, 2020. Available: 10.1016/j.jmii.2020.04.004.
T. Sardar, S. Nadim, S. Rana and J. Chattopadhyay, "Assessment of lockdown effect in some states and overall India: A predictive mathematical study on COVID-19 outbreak", Chaos, Solitons & Fractals, vol. 139, p. 110078, 2020. Available: 10.1016/j.chaos.2020.110078.
S. Iacus, F. Natale, C. Santamaria, S. Spyratos and M. Vespe, "Estimating and projecting air passenger traffic during the COVID-19 coronavirus outbreak and its socio-economic impact", Safety Science, vol. 129, p. 104791, 2020. Available: 10.1016/j.ssci.2020.104791.
]N. Fernandes, "Economic Effects of Coronavirus Outbreak (COVID-19) on the World Economy", SSRN Electronic Journal, 2020. Available: 10.2139/ssrn.3557504.
F. Alvarez, D. Argente and F. Lippi, "A Simple Planning Problem for COVID-19 Lockdown", SSRN Electronic Journal, 2020. Available: 10.2139/ssrn.3569911.
Y. Liu, A. Gayle, A. Wilder-Smith and J. Rocklöv, "The reproductive number of COVID-19 is higher compared to SARS coronavirus", Journal of Travel Medicine, vol. 27, no. 2, 2020. Available: 10.1093/jtm/taaa021.
Y. Li, W. Bai and T. Hashikawa, "The neuroinvasive potential of SARS?CoV2 may play a role in the respiratory failure of COVID?19 patients", Journal of Medical Virology, vol. 92, no. 6, pp. 552-555, 2020. Available: 10.1002/jmv.25728.
S. Ganatra, S. Hammond and A. Nohria, "The Novel Coronavirus Disease (COVID-19) Threat for Patients With Cardiovascular Disease and Cancer", JACC: CardioOncology, vol. 2, no. 2, pp. 350-355, 2020. Available: 10.1016/j.jaccao.2020.03.001.
Y. Song et al., "SARS-CoV-2 induced diarrhoea as onset symptom in patient with COVID-19", Gut, vol. 69, no. 6, pp. 1143-1144, 2020. Available: 10.1136/gutjnl-2020-320891.
J. Wang, "Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study", Journal of Chemical Information and Modeling, vol. 60, no. 6, pp. 3277-3286, 2020. Available: 10.1021/acs.jcim.0c00179.
N. Muralidharan, R. Sakthivel, D. Velmurugan and M. Gromiha, "Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19", Journal of Biomolecular Structure and Dynamics, pp. 1-6, 2020. Available: 10.1080/07391102.2020.1752802.
P. Mehta, D. McAuley, M. Brown, E. Sanchez, R. Tattersall and J. Manson, "COVID-19: consider cytokine storm syndromes and immunosuppression", The Lancet, vol. 395, no. 10229, pp. 1033-1034, 2020. Available: 10.1016/s0140-6736(20)30628-0.
S. Shah, S. Das, A. Jain, D. Misra and V. Negi, "A systematic review of the prophylactic role of chloroquine and hydroxychloroquine in coronavirus disease?19 (COVID?19)", International Journal of Rheumatic Diseases, vol. 23, no. 5, pp. 613-619, 2020. Available: 10.1111/1756-185x.13842.
M. Wang et al., "Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro", Cell Research, vol. 30, no. 3, pp. 269-271, 2020. Available: 10.1038/s41422-020-0282-0.
S. Coenen et al., "Oseltamivir for coronavirus illness: post-hoc exploratory analysis of an open-label, pragmatic, randomised controlled trial in European primary care from 2016 to 2018", British Journal of General Practice, vol. 70, no. 696, pp. e444-e449, 2020. Available: 10.3399/bjgp20x711941.
D. Boulware et al., "A Randomized Trial of Hydroxychloroquine as Postexposure Prophylaxis for Covid-19", New England Journal of Medicine, vol. 383, no. 6, pp. 517-525, 2020. Available: 10.1056/nejmoa2016638.
F. Rosendaal, "Review of: “Hydroxychloroquine and azithromycin as a treatment of COVID-19: results of an open-label non-randomized clinical trial Gautret et al 2010, DOI:10.1016/j.ijantimicag.2020.105949", International Journal of Antimicrobial Agents, vol. 56, no. 1, p. 106063, 2020. Available: 10.1016/j.ijantimicag.2020.106063.
N. Poyiadji, G. Shahin, D. Noujaim, M. Stone, S. Patel and B. Griffith, "COVID-19–associated Acute Hemorrhagic Necrotizing Encephalopathy: Imaging Features", Radiology, vol. 296, no. 2, pp. E119-E120, 2020. Available: 10.1148/radiol.2020201187.
"3D visualisation of COVID-19 surface released for researchers", Drug Target Review, 2020. [Online]. Available: https://www.drugtargetreview.com/news/57287/3d-visualisation-of-covid-19-surface-released-for-researchers/. [Accessed: 08- Oct- 2020].
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