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Molecular Simulation Volume 49, 2023 - Issue 1
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Research Articles

Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses

Sarkar M. A. Kawsara Laboratory of Carbohydrate and Nucleoside Chemistry, Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, BangladeshCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-7964-9117View further author information
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Faisal A. Almalkib Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0003-4048-1526View further author information
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Taibi Ben Hadda Laboratory of Carbohydrate and Nucleoside Chemistry, Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, Bangladesh;b Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia;c Laboratory of Applied Chemistry & Environment, Faculty of Sciences, Mohammed Premier University, Oujda, MoroccoORCID Iconhttps://orcid.org/0000-0002-5633-6203View further author information
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Hamid Laaroussic Laboratory of Applied Chemistry & Environment, Faculty of Sciences, Mohammed Premier University, Oujda, MoroccoORCID Iconhttps://orcid.org/0000-0002-8502-6239View further author information
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Muhammad A. R. Khana Laboratory of Carbohydrate and Nucleoside Chemistry, Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, BangladeshORCID Iconhttps://orcid.org/0000-0001-8731-9871View further author information
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Mohammed A. Hosena Laboratory of Carbohydrate and Nucleoside Chemistry, Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, BangladeshORCID Iconhttps://orcid.org/0000-0002-7445-8183View further author information
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Shafi Mahmudd Division of Genome Sciences and Cancer, The John Curtin School of Medical Research, and The Shine –Dalgarno Centre for RNA Innovations, The Australian National University, Canberra, AustraliaORCID Iconhttps://orcid.org/0000-0003-1604-8626View further author information
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Abdelouahed Aountic Laboratory of Applied Chemistry & Environment, Faculty of Sciences, Mohammed Premier University, Oujda, MoroccoView further author information
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Naina M. P. Maideene Pharmacologist, Dubai Health Authority, Dubai, UAEORCID Iconhttps://orcid.org/0000-0002-6950-9783View further author information
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Fariba Heidarizadehf Department of Chemistry, Shahid Chamran University of Ahvaz, Ahvaz, IranORCID Iconhttps://orcid.org/0000-0002-9483-6487View further author information
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Sameh S. M. Solimang College of Pharmacy, University of Sharjah, Sharjah, UAEORCID Iconhttps://orcid.org/0000-0002-7691-615XView further author information
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Pages 60-75 | Received 13 Jun 2022, Accepted 13 Aug 2022, Published online: 26 Sep 2022

Citations (5)

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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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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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Articles from other publishers (3)

Andrey Bogoyavlenskiy, Madina Alexyuk, Pavel Alexyuk, Vladimir Berezin, Faisal A. Almalki, Taibi Ben Hadda, Alaa M. Alqahtani, Saleh A. Ahmed, Stefano Dall’Acqua & Joazaizulfazli Jamalis. (2023) Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site. Molecules 28:9, pages 3766.
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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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