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Polycyclic Aromatic Compounds Volume 43, 2023 - Issue 3
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Research Articles

Computational Investigations for Identification of Bioactive Molecules from Baccaurea ramiflora and Bergenia ciliata as Inhibitors of SARS-CoV-2 Mpro

James H. Zothantluangaa Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, Assam, India
,
Mohnad Abdallab Key Laboratory of Chemical Biology (Ministry of Education), Department of Pharmaceutics, School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, Shandong Province, PR ChinaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-1682-5547
ORCID Icon,
Mithun Rudrapalc Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education Research, Pune, Maharashtra, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-8172-6633
ORCID Icon,
Qiang Tiand Department of Senile Neurology, The Central Hospital of Taian, Taian, Shandong, PR China
,
Dipak Chetiaa Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, Assam, India
&
Jin Lib Key Laboratory of Chemical Biology (Ministry of Education), Department of Pharmaceutics, School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, Shandong Province, PR China
Pages 2459-2487 | Received 07 Jan 2022, Accepted 17 Feb 2022, Published online: 06 Mar 2022

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Malita Sarma, Mohnad Abdalla, James H. Zothantluanga, Felwa Abdullah Thagfan, Abd. Kakhar Umar, Dipak Chetia, Taghreed N. Almanaa & Samia T. Al-Shouli. (2023) Multi-target molecular dynamic simulations reveal glutathione-S-transferase as the most favorable drug target of knipholone in Plasmodium falciparum. Journal of Biomolecular Structure and Dynamics 41:22, pages 12808-12824.
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Mithun Rudrapal, Ismail Celik, Sampath Chinnam, Ulviye Acar Çevik, Trina Ekawati Tallei, Aatika Nizam, Francis Joy, Magda H. Abdellattif & Sanjay G. Walode. (2023) Analgesic and Anti-Inflammatory Potential of Indole Derivatives. Polycyclic Aromatic Compounds 43:9, pages 7732-7753.
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E.M. Elamin, S.E. Eshage, S.M. Mohmmode, R.M. Mukhtar, M. Mahjoub, E. Sadelin, T.H. Shoaib, A. Edris, E.M. Elshamly, A.A. Makki, A. Ashour, A.E. Sherif, W. Osman, S.R.M. Ibrahim, G.A. Mohamed & A.A. Alzain. (2023) Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum: pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations. SAR and QSAR in Environmental Research 34:9, pages 709-728.
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Abd. Kakhar Umar, Dhritiman Roy, Mohnad Abdalla, Yosra Modafer, Nawal Al-Hoshani, Han Yu & James H. Zothantluanga. (2023) In-silico screening of Acacia pennata and Bridelia retusa reveals pinocembrin-7-O-β-D-glucopyranoside as a promising β-lactamase inhibitor to combat antibiotic resistance. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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James H. Zothantluanga, Abd. Kakhar Umar, Wafa Ali Eltayb, Lima Patowary, Malita Sarma Borthakur, Dubom Tayeng & Dipak Chetia. (2023) An In-Silico Investigation on the Molecular Interactions between Ellagic Acid and PfDHFR-TS. Polycyclic Aromatic Compounds 0:0, pages 1-22.
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Arpita Paul, James H. Zothantluanga, Gourav Rakshit, Ismail Celik, Mithun Rudrapal & Md. Kamaruz Zaman. (2023) Computational Simulations Reveal the Synergistic Action of Phytochemicals of Morus alba to Exert Anti-Alzheimer Activity via Inhibition of Acetylcholinesterase and Glycogen Synthase Kinase-3β. Polycyclic Aromatic Compounds 0:0, pages 1-25.
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Mohamed El fadili, Mohammed Er-rajy, Wafa Ali Eltayb, Mohammed Kara, Hamada Imtara, Sara Zarougui, Nawal Al-Hoshani, Abdullah Hamadi & Menana Elhallaoui. (2023) An in-silico investigation based on molecular simulations of novel and potential brain-penetrant GluN2B NMDA receptor antagonists as anti-stroke therapeutic agents. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Ismail Celik, Mithun Rudrapal, Pradeep Kumar Yadalam, Sampath Chinnam, Thodur Madapusi Balaji, Saranya Varadarajan, Johra Khan, Shankargouda Patil, Sanjay G. Walode & Dhiraj V. Panke. (2023) Resveratrol and Its Natural Analogues Inhibit RNA Dependant RNA Polymerase (RdRp) of Rhizopus oryzae in Mucormycosis through Computational Investigations. Polycyclic Aromatic Compounds 43:5, pages 4426-4443.
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Deepak Pradhan, Prativa Biswasroy, Sharvari Kulkarni, Rajiv Taliyan, Dilip Kumar Pradhan, Rajesh Kumar Bhola, Sonali Mahapatra, Goutam Ghosh & Goutam Rath. (2023) Identification of starvation-mimetic bioactive phytocomponent from Withania somnifera using in-silico molecular modelling and flow cytometry-based analysis for the management of malaria. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-22.
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Articles from other publishers (10)

Mithun Rudrapal, Sugumari Vallinayagam, Sahar Aldosari, Johra Khan, Hind Albadrani, Alaa Al-Shareeda & Mehnaz Kamal. (2023) Valorization of Adhatoda vasica leaves: Extraction, in vitro analyses and in silico approaches. Frontiers in Nutrition 10.
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Abd. Kakhar Umar, James H. Zothantluanga, Jittima Amie Luckanagul, Patanachai Limpikirati & Sriwidodo Sriwidodo. (2023) Structure-based computational screening of 470 natural quercetin derivatives for identification of SARS-CoV-2 M pro inhibitor . PeerJ 11, pages e14915.
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James H. Zothantluanga, Abd. Kakhar Umar, H. Lalhlenmawia, Sathishkumar Vinayagam, Malita Sarma Borthakur, Lima Patowary & Dubom Tayeng. 2023. Phytochemistry, Computational Tools and Databases in Drug Discovery. Phytochemistry, Computational Tools and Databases in Drug Discovery 257 283 .
James H. Zothantluanga & Dipak Chetia. (2022) A beginner’s guide to molecular docking. Sciences of Phytochemistry 1:2, pages 37-40.
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Merve Yildirim & Ismail Celik. (2022) Virtual Screening, Molecular Docking, Molecular Dynamics and ADMET Studies on the OTU Protease of Crimean‐Congo Hemorrhagic Fever Virus. ChemistrySelect 7:35.
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Lima Patowary & Malita Borthakur. (2022) Computational studies of Bridelia retusa phytochemicals for the identification of promising molecules with inhibitory potential against the spike protein and papain-like protease of SARS-CoV-2. Sciences of Phytochemistry 1:1, pages 29-41.
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Igbokwe Chikodili, Ibe Chioma, Nnorom Chinwendu & Ejiofor IfedibaluChukwu. (2022) In-silico study for African plants with possible beta-cell regeneration effect through inhibition of DYRK1A. Sciences of Phytochemistry 1:1, pages 13-28.
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Md. Reyad-ul-Ferdous, Mohnad Abdalla, Mengjiao Yang, Li Xiaoling, Wenbo Bian, Jin Xie & Yongfeng Song. (2022) Epigenetic drug (XL019) JAK2 inhibitor increases mitochondrial function in brown adipocytes by upregulating mitochondrial uncoupling protein 1 (UCP1), screening of epigenetic drug libraries, cell viability, and in-silico studies. Journal of Saudi Chemical Society 26:4, pages 101516.
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Farida Pegu. (2022) Pharmacological activities of bioactive compounds isolated from Acacia pennata (L) Willd.: A comprehensive update and application of in-silico techniques for repurposing. Sciences of Phytochemistry 1:1, pages 1-12.
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Ahmed Boufissiou, Mohnad Abdalla, Mohamed Sharaf, Saud I. Al-Resayes, Kadi Imededdine, Mahboob Alam, Sakina Yagi, Mohammad Azam & Mohamed Yousfi. (2022) In-silico investigation of phenolic compounds from leaves of Phillyrea angustifolia L. as a potential inhibitor against the SARS-CoV-2 main protease (Mpro PDB ID:5R83) using a virtual screening method. Journal of Saudi Chemical Society 26:3, pages 101473.
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