Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation Study
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Title
Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation Study
Authors
Keywords
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Journal
Frontiers in Chemistry
Volume 9, Issue -, Pages -
Publisher
Frontiers Media SA
Online
2021-10-11
DOI
10.3389/fchem.2021.744376
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Note: Only part of the references are listed.- Molecular docking and simulation studies of natural compounds of Vitex negundo L. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world
- (2021) Debasis Mitra et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Current Updates on Naturally Occurring Compounds Recognizing SARS-CoV-2 Druggable Targets
- (2021) Isabella Romeo et al. MOLECULES
- Hydroxychloroquine-mediated inhibition of SARS-CoV-2 entry is attenuated by TMPRSS2
- (2021) Tianling Ou et al. PLoS Pathogens
- In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors
- (2021) D. S. N. B. K. Prasanth et al. MOLECULAR SIMULATION
- Potential of Pueraria tuberosa (Willd.) DC. to rescue cognitive decline associated with BACE1 protein of Alzheimer's disease on Drosophila model: An integrated molecular modeling and in vivo approach
- (2021) Anami Ahuja et al. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
- Potential drug targets of SARS-CoV-2: From genomics to therapeutics
- (2021) Anas Shamsi et al. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
- Unraveling the potential role of bioactive molecules produced by Trichoderma spp. as inhibitors of tomatinase enzyme having an important role in wilting disease: an in-silico approach
- (2021) Garima Singh et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease
- (2021) Venkatramanan Varadharajan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Rifampicin and Letermovir as potential repurposed drug candidate for COVID-19 treatment: insights from an in-silico study
- (2021) Yamini Pathak et al. Pharmacological Reports
- Exploring the phytochemical variation of non-volatile metabolites within three South African Salvia species using UPLC-MS fingerprinting and chemometric analysis
- (2021) M.J. Lim Ah Tock et al. FITOTERAPIA
- Genome Composition and Divergence of the Novel Coronavirus (2019-nCoV) Originating in China
- (2020) Aiping Wu et al. Cell Host & Microbe
- Incubation period of 2019 novel coronavirus (2019-nCoV) infections among travellers from Wuhan, China, 20–28 January 2020
- (2020) Jantien A Backer et al. Eurosurveillance
- Characteristics of and Important Lessons From the Coronavirus Disease 2019 (COVID-19) Outbreak in China
- (2020) Zunyou Wu et al. JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION
- Emerging coronaviruses: Genome structure, replication, and pathogenesis
- (2020) Yu Chen et al. JOURNAL OF MEDICAL VIROLOGY
- The outbreak of COVID-19
- (2020) Yi-Chi Wu et al. Journal of the Chinese Medical Association
- Transmission of 2019-nCoV Infection from an Asymptomatic Contact in Germany
- (2020) Camilla Rothe et al. NEW ENGLAND JOURNAL OF MEDICINE
- Clinical findings in a group of patients infected with the 2019 novel coronavirus (SARS-Cov-2) outside of Wuhan, China: retrospective case series
- (2020) Xiao-Wei Xu et al. BMJ-British Medical Journal
- Review of the 2019 novel coronavirus (SARS-CoV-2) based on current evidence
- (2020) Lisheng Wang et al. INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS
- Detection of SARS-CoV-2 in Different Types of Clinical Specimens
- (2020) Wenling Wang et al. JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION
- An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study
- (2020) Sourav Das et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Peptide-like and small-molecule inhibitors against Covid-19
- (2020) Suyash Pant et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin
- (2020) Anwarul Hasan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets
- (2020) Saurabh K. Sinha et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches
- (2020) Anuj Kumar et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an in silico perspective
- (2020) Abdo A. Elfiky JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations
- (2020) I. Aanouz et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- In silico study the inhibition of angiotensin converting enzyme 2 receptor of COVID-19 by Ammoides verticillata components harvested from Western Algeria
- (2020) Imane Abdelli et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach
- (2020) Salman Ali Khan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2
- (2020) Rajib Islam et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease
- (2020) Rakesh S. Joshi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Stilbene-based natural compounds as promising drug candidates against COVID-19
- (2020) Hussain Mustatab Wahedi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study
- (2020) Maryam Enayatkhani et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Novel guanosine derivatives against MERS CoV polymerase: An in silico perspective
- (2020) Abdo A. Elfiky et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- An outbreak of severe Kawasaki-like disease at the Italian epicentre of the SARS-CoV-2 epidemic: an observational cohort study
- (2020) Lucio Verdoni et al. LANCET
- Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur
- (2020) Zhenming Jin et al. NATURE STRUCTURAL & MOLECULAR BIOLOGY
- Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
- (2020) Linlin Zhang et al. SCIENCE
- A highly conserved cryptic epitope in the receptor binding domains of SARS-CoV-2 and SARS-CoV
- (2020) Meng Yuan et al. SCIENCE
- Clinical characteristics of 113 deceased patients with coronavirus disease 2019: retrospective study
- (2020) Tao Chen et al. BMJ-British Medical Journal
- The COVID-19 Pandemic: A Comprehensive Review of Taxonomy, Genetics, Epidemiology, Diagnosis, Treatment, and Control
- (2020) Yosra A. Helmy et al. Journal of Clinical Medicine
- Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach
- (2020) Rupesh V. Chikhale et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor
- (2020) Manish Kumar Tripathi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- In-silico investigation of phytochemicals from Asparagus racemosus as plausible antiviral agent in COVID-19
- (2020) Rupesh V. Chikhale et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study
- (2020) S. Krupanidhi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Extrapulmonary manifestations of COVID-19
- (2020) Aakriti Gupta et al. NATURE MEDICINE
- The SARS-CoV-2 main protease as drug target
- (2020) Sven Ullrich et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Reconstructing the early global dynamics of under-ascertained COVID-19 cases and infections
- (2020) Timothy W. Russell et al. BMC Medicine
- Prevalence and correlates of PTSD and depressive symptoms one month after the outbreak of the COVID-19 epidemic in a sample of home-quarantined Chinese university students
- (2020) Wanjie Tang et al. JOURNAL OF AFFECTIVE DISORDERS
- An in-silico evaluation of dietary components for structural inhibition of SARS-Cov-2 main protease
- (2020) Anand Kumar Pandey et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- In silico investigation of spice molecules as potent inhibitor of SARS-CoV-2
- (2020) Janmejaya Rout et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- An updated insight into the molecular pathogenesis, secondary complications and potential therapeutics of COVID-19 pandemic
- (2020) Sumit Jamwal et al. LIFE SCIENCES
- Health benefits of sesamin on cardiovascular disease and its associated risk factors
- (2020) Sarah Dalibalta et al. SAUDI PHARMACEUTICAL JOURNAL
- Potential molecular targets of nonstructural proteins for the development of antiviral drugs against SARS-CoV-2 infection
- (2020) Xiao-huan Liu et al. BIOMEDICINE & PHARMACOTHERAPY
- Assessment of antiviral potencies of cannabinoids against SARS-CoV-2 using computational and in vitro approaches
- (2020) Vinit Raj et al. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
- Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach
- (2020) Dharmendra Kumar Maurya et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2
- (2020) Kanchanok Kodchakorn et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- In Search of Herbal Anti-SARS-Cov2 Compounds
- (2020) Tatiana Matveeva et al. Frontiers in Plant Science
- Severe Acute Respiratory Syndrome Coronavirus 2-Induced Neurological Complications
- (2020) Shijia Yu et al. Frontiers in Cell and Developmental Biology
- More bang for your buck: Improved use of GPU nodes for GROMACS 2018
- (2019) Carsten Kutzner et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Recovery of Sesamin, Sesamolin, and Minor Lignans From Sesame Oil Using Solid Support-Free Liquid–Liquid Extraction and Chromatography Techniques and Evaluation of Their Enzymatic Inhibition Properties
- (2019) Dimitris Michailidis et al. Frontiers in Pharmacology
- RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy
- (2018) Stephen K Burley et al. NUCLEIC ACIDS RESEARCH
- A comprehensive review on the anti-cancer properties and mechanisms of action of sesamin, a lignan in sesame seeds ( Sesamum indicum )
- (2017) Amin F. Majdalawieh et al. EUROPEAN JOURNAL OF PHARMACOLOGY
- Ursolic acid and carvacrol may be potential inhibitors of dormancy protein small heat shock protein16.3 of Mycobacterium tuberculosis
- (2017) Babban Jee et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Statistical Analysis on the Performance of Molecular Mechanics Poisson–Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study
- (2017) Matteo Aldeghi et al. Journal of Chemical Information and Modeling
- How Molecular Size Impacts RMSD Applications in Molecular Dynamics Simulations
- (2017) Karen Sargsyan et al. Journal of Chemical Theory and Computation
- The pleiotropic regulation of cyclin D1 by newly identified sesaminol-binding protein ANT2
- (2017) M Watanabe et al. Oncogenesis
- SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
- (2017) Antoine Daina et al. Scientific Reports
- Recent insights into the development of therapeutics against coronavirus diseases by targeting N protein
- (2016) Chung-ke Chang et al. DRUG DISCOVERY TODAY
- SARS and MERS: recent insights into emerging coronaviruses
- (2016) Emmie de Wit et al. NATURE REVIEWS MICROBIOLOGY
- Cardioprotective and antioxidant influence of aqueous extracts from Sesamum indicum seeds on oxidative stress induced by cadmium in wistar rats
- (2016) AbidemiPaul Kappo et al. Pharmacognosy Magazine
- Epidemiology, Genetic Recombination, and Pathogenesis of Coronaviruses
- (2016) Shuo Su et al. TRENDS IN MICROBIOLOGY
- Effect of sesamin against cytokine production from influenza type A H1N1-induced peripheral blood mononuclear cells: computational and experimental studies
- (2015) Kanda Fanhchaksai et al. IN VITRO CELLULAR & DEVELOPMENTAL BIOLOGY-ANIMAL
- Chalcones isolated fromAngelica keiskeiinhibit cysteine proteases of SARS-CoV
- (2015) Ji-Young Park et al. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
- Genomic Simple Sequence Repeat Markers Reveal Patterns of Genetic Relatedness and Diversity in Sesame
- (2015) Ayşe Özgür Uncu et al. Plant Genome
- g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
- (2014) Rashmi Kumari et al. Journal of Chemical Information and Modeling
- Bioactive lignans from sesame (Sesamum indicum L.): evaluation of their antioxidant and antibacterial effects for food applications
- (2014) C. Mahendra Kumar et al. JOURNAL OF FOOD SCIENCE AND TECHNOLOGY-MYSORE
- Lignans of sesame: Purification methods, biological activities and biosynthesis – A review
- (2013) Aejaz Ahmad Dar et al. BIOORGANIC CHEMISTRY
- Sesamolinol Glucoside, Disaminyl Ether, and Other Lignans from Sesame Seeds
- (2011) Raphael Grougnet et al. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
- Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5
- (2011) Mark J. Abraham et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Open Babel: An open chemical toolbox
- (2011) Noel M O'Boyle et al. Journal of Cheminformatics
- Antioxidant Components as Potential Neuroprotective Agents in Sesame (Sesamum indicumL.)
- (2010) Si-Hyung Park et al. FOOD REVIEWS INTERNATIONAL
- Angiogenic activity of sesamin through the activation of multiple signal pathways
- (2009) Byung-Hee Chung et al. BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
- AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
- (2009) Garrett M. Morris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
- (2009) Peter Ertl et al. Journal of Cheminformatics
- P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
- (2007) Berk Hess Journal of Chemical Theory and Computation
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