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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 21
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Research Articles

Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations

Jishan Khana Department of Pharmacy, International Islamic University Chittagong, Chittagong, Bangladesh
,
Shahenur Alam Sakibb Department of Theoretical and Computational Chemistry, University of Dhaka, Dhaka
,
Shafi Mahmudc Microbiology Laboratory, Bioinformatics Division, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, BangladeshORCID Iconhttps://orcid.org/0000-0003-1604-8626
ORCID Icon,
Zidan Khana Department of Pharmacy, International Islamic University Chittagong, Chittagong, Bangladesh
,
Mohammad Nazmul Islama Department of Pharmacy, International Islamic University Chittagong, Chittagong, Bangladesh
,
Mahfuz Ahmed Sakiba Department of Pharmacy, International Islamic University Chittagong, Chittagong, Bangladesh
,
Talha Bin Emrand Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, BangladeshCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-3188-2272
ORCID Icon &
Jesus Simal-Gandarae Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo–Ourense Campus, Ourense, SpainCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-9215-9737
ORCID Icon show all
Pages 10741-10752 | Received 23 Jan 2021, Accepted 21 Jun 2021, Published online: 19 Jul 2021

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Ananya Nayak, Ayushman Gadnayak, Khirabdhi Tanaya Dash, Sudipta Jena, Asit Ray, Sanghamitra Nayak & Ambika Sahoo. (2023) Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of Zingiber species. Journal of Biomolecular Structure and Dynamics 41:20, pages 10840-10850.
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Nahidun Nesa Chowdhury, Mohammad Nazmul Islam, Rifat Jafrin, Abdur Rauf, Anees Ahmed Khalil, Talha Bin Emran, Abdullah S. M. Aljohani, Fahad A. Alhumaydhi, Jose M. Lorenzo, Mohammad Ali Shariati & Jesus Simal-Gandara. (2023) Natural plant products as effective alternatives to synthetic chemicals for postharvest fruit storage management. Critical Reviews in Food Science and Nutrition 63:30, pages 10332-10350.
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Saima Akhter, Md. Saiful Islam Arman, Mohammed Abu Tayab, Mohammad Nazmul Islam & Jianbo Xiao. (2022) Recent advances in the biosynthesis, bioavailability, toxicology, pharmacology, and controlled release of citrus neohesperidin. Critical Reviews in Food Science and Nutrition 0:0, pages 1-20.
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Vitor L. Sanches, Leonardo M. de Souza Mesquita, Juliane Viganó, Letícia S. Contieri, Rodrigo Pizani, Jaísa Chaves, Laíse Capelasso da Silva, Mariana Corrêa de Souza, Marcia Cristina Breitkreitz & Maurício A. Rostagno. (2022) Insights on the Extraction and Analysis of Phenolic Compounds from Citrus Fruits: Green Perspectives and Current Status. Critical Reviews in Analytical Chemistry 0:0, pages 1-27.
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Supriya P. Swain, Shahzaib Ahamad, Nikhil Samarth, Shailza Singh, Dinesh Gupta & Shailesh Kumar. In silico studies of alkaloids and their derivatives against N-acetyltransferase EIS protein from Mycobacterium tuberculosis. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Articles from other publishers (14)

İnci Güler Güney, Fatih Tekin, Tacettin Utku Günen, Göksel Özer & Sibel Derviş. (2023) Alternaria alternata causing inner black rot of lemon (Citrus limon) fruits in Turkey: Genetic diversity and characterisation. Physiological and Molecular Plant Pathology 125, pages 101998.
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K. Srividhyaa, S. Ranjani & S. Hemalatha. (2023) Citrus limon phytocompounds decorated nanoparticles control poultry pathogens. Archives of Microbiology 205:4.
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Hajo Idriss, Babeker Siddig, Pamela González-Maldonado, H. M. Elkhair, Abbas I. Alakhras, Emad M. Abdallah, Amin O. Elzupir & Pablo H. Sotelo. (2023) Inhibitory Activity of Saussurea costus Extract against Bacteria, Candida, Herpes, and SARS-CoV-2. Plants 12:3, pages 460.
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Ana A. Vilas-Boas, Daniela Magalhães, Débora A. Campos, Sebastiano Porretta, Giovanna Dellapina, Giovanna Poli, Yildiray Istanbullu, Sema Demir, Ángel Martínez San Martín, Presentación García-Gómez, Reda S. Mohammed, Faten M. Ibrahim, El Sayed El Habbasha & Manuela Pintado. (2022) Innovative Processing Technologies to Develop a New Segment of Functional Citrus-Based Beverages: Current and Future Trends. Foods 11:23, pages 3859.
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Waseem Ahmad Ansari, Mohd Aamish Khan, Fahmina Rizvi, Kajim Ali, Mohd Kamil Hussain, Mohammad Saquib & Mohammad Faheem Khan. (2022) Computational Screening of Plant-Derived Natural Products against SARS-CoV-2 Variants. Future Pharmacology 2:4, pages 558-578.
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Christiana Adeyinka Odebunmi, Tomi Lois Adetunji, Ademola Emmanuel Adetunji, Ahmed Olatunde, Oluwatosin Esther Oluwole, Idowu Ayodeji Adewale, Abdulrasak Opeyemi Ejiwumi, Chinwenwa Esther Iheme & Taiwo Opeyemi Aremu. (2022) Ethnobotanical Survey of Medicinal Plants Used in the Treatment of COVID-19 and Related Respiratory Infections in Ogbomosho South and North Local Government Areas, Oyo State, Nigeria. Plants 11:19, pages 2667.
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Io Antonopoulou, Eleftheria Sapountzaki, Ulrika Rova & Paul Christakopoulos. (2022) The Inhibitory Potential of Ferulic Acid Derivatives against the SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics, and ADMET Evaluation. Biomedicines 10:8, pages 1787.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Shuhua G. Li, Kai S. Yang, Lauren R. Blankenship, Chia-Chuan D. Cho, Shiqing Xu, Hongbin Wang & Wenshe Ray Liu. (2022) An Enhanced Hybrid Screening Approach to Identify Potent Inhibitors for the SARS-CoV-2 Main Protease From the NCI Compound Library. Frontiers in Chemistry 10.
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Refat M. Nimer, Omar F. Khabour, Samer F. Swedan & Hassan M. Kofahi. (2022) Effect of natural products use prior to infection with COVID-19 on disease severity and hospitalization: A self-reported cross-sectional survey study. F1000Research 11, pages 639.
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Refat M. Nimer, Omar F. Khabour, Samer F. Swedan & Hassan M. Kofahi. (2022) Effect of natural products use prior to infection with COVID-19 on disease severity and hospitalization: A self-reported cross-sectional survey study. F1000Research 11, pages 639.
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Io Antonopoulou, Eleftheria Sapountzaki, Ulrika Rova & Paul Christakopoulos. (2022) Inhibition of the main protease of SARS-CoV-2 (Mpro) by repurposing/designing drug-like substances and utilizing nature’s toolbox of bioactive compounds. Computational and Structural Biotechnology Journal 20, pages 1306-1344.
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Seyyed Sasan Mousavi, Akbar Karami, Tahereh Movahhed Haghighi, Sefren Geiner Tumilaar, Fatimawali, Rinaldi Idroes, Shafi Mahmud, Ismail Celik, Duygu Ağagündüz, Trina Ekawati Tallei, Talha Bin Emran & Raffaele Capasso. (2021) In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2. Molecules 26:18, pages 5724.
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Mycal Dutta, Abu Montakim Tareq, Ahmed Rakib, Shafi Mahmud, Saad Ahmed Sami, Jewel Mallick, Mohammad Nazmul Islam, Mohuya Majumder, Md. Zia Uddin, Abdullah Alsubaie, Abdulraheem S. A. Almalki, Mayeen Uddin Khandaker, D.A. Bradley, Md. Sohel Rana & Talha Bin Emran. (2021) Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations. Biology 10:8, pages 789.
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