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Arab Journal of Basic and Applied Sciences Volume 29, 2022 - Issue 1
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Original Articles

In silico approach for potential antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetic and bioactivity predictions of galactopyranoside derivatives

Sarkar M. A. Kawsara Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, BangladeshCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0001-7964-9117View further author information
ORCID Icon,
Mohammed A. Hosena Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, BangladeshView further author information
,
Youness El Bakrib Department of Theoretical and Applied Chemistry, South Ural State University, Chelyabinsk, Russian FederationCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-5759-6568View further author information
ORCID Icon,
Sajjad Ahmadc Department of Health and Biological Sciences, Abasyn University, Peshawar, PakistanView further author information
,
Sopi T. Affid Laboratory of Thermodynamics and Medium Physico-Chemistry (LTPCM), Faculty of Basic and Applied Sciences (UFR-SFA), University of Nangui Abrogoua (UNA), Abidjan, Côte-d'IvoireView further author information
&
Souraya Goumri-Saide College of Science, Physics Department, Alfaisal University, Riyadh, Saudi ArabiaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-9333-7862View further author information
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Pages 99-112 | Received 18 Jan 2022, Accepted 15 Apr 2022, Published online: 02 May 2022

Citations (9)

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Mohammed A. Hosen, Faizan A. Qais, Samir Chtita, Ibrahim A. Rahman, Ahmed M. Almehdi, Ferdausi Ali, Faisal A. Almalki, Taibi B. Hadda, Hamid Laaroussi & Sarkar M. A. Kawsar. (2023) In silico and POM analysis for potential antimicrobial agents of thymidine analogs by using molecular docking, molecular dynamics and ADMET profiling. Nucleosides, Nucleotides & Nucleic Acids 42:11, pages 877-918.
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Rachida Rahmani, Fouzia Perveen, Nadia Benhalima, Ahmed Djafri, Nawel Khelloul, Abdelkader Chouaih, Ayada Djafri, Mohammed Benali Kanoun & Souraya Goumri-Said. (2023) FTIR, NMR and UV–Visible Spectral Investigations, Theoretical Calculations, Topological Analysis, Chemical Stablity, and Molecular Docking Study on Novel Bioactive Compound: The 5-(5-Nitro Furan-2-Ylmethylen), 3-N-(2-Methoxy Phenyl),2-N′- (2-Methoxyphenyl) Imino Thiazolidin-4-One. Polycyclic Aromatic Compounds 43:5, pages 4685-4706.
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Mohammed A. Hosen, Youness El Bakri, Hafiz Muzzammel Rehman, Heba E. Hashem, Morteza Saki & Sarkar M. A. Kawsar. (2023) A computational investigation of galactopyranoside esters as antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetics, and bioactivity prediction. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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Ulviye Acar Çevik, Ismail Celik, Ayşen Işık, Ülküye Dudu Gül, Gizem Bayazıt, Hayrani Eren Bostancı, Yusuf Özkay & Zafer Asım Kaplancıklı. (2023) Synthesis, and docking studies of novel tetrazole-S-alkyl derivatives as antimicrobial agents. Phosphorus, Sulfur, and Silicon and the Related Elements 198:2, pages 137-144.
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Sarkar M. A. Kawsar, Faisal A. Almalki, Taibi Ben Hadd, Hamid Laaroussi, Muhammad A. R. Khan, Mohammed A. Hosen, Shafi Mahmud, Abdelouahed Aounti, Naina M. P. Maideen, Fariba Heidarizadeh & Sameh S. M. Soliman. (2023) Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses. Molecular Simulation 49:1, pages 60-75.
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Talia Serseg, Khedidja Benarous, Menaouar Serseg, Hafiz Muzzammel Rehman, Youness El Bakri & Souraya Goumri-Said. (2022) Discovery of inhibitors against SARS-CoV-2 associated fungal coinfections via virtual screening, ADMET evaluation, PASS, molecular docking, dynamics and pharmacophore studies. Arab Journal of Basic and Applied Sciences 29:1, pages 337-350.
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Articles from other publishers (3)

Mohammad I. Hosen, Yousef E. Mukhrish, Ahmed Hussain Jawhari, Ismail Celik, Meryem Erol, Emad M. Abdallah, Mohammed Al-Ghorbani, Mohammed Baashen, Faisal A. Almalki, Hamid Laaroussi, Taibi Ben Hadda & Sarkar M. A. Kawsar. (2023) Design, Synthesis, In Silico and POM Studies for the Identification of the Pharmacophore Sites of Benzylidene Derivatives. Molecules 28:6, pages 2613.
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Faez Ahmmed, Anis Ul Islam, Yousef E. Mukhrish, Youness El Bakri, Sajjad Ahmad, Yasuhiro Ozeki & Sarkar M. A. Kawsar. (2022) Efficient Antibacterial/Antifungal Activities: Synthesis, Molecular Docking, Molecular Dynamics, Pharmacokinetic, and Binding Free Energy of Galactopyranoside Derivatives. Molecules 28:1, pages 219.
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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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