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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 14
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Research Articles

Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site

Senem Akkoca Department of Basic Pharmaceutical Sciences, Faculty of Pharmacy, Süleyman Demirel University, Isparta, Türkiye;b Faculty of Engineering and Natural Sciences, Bahçeşehir University, Istanbul, TürkiyeCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-1260-9425View further author information
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Halis Karatasc Department of Chemistry, Faculty of Science, Erciyes University, Kayseri, TürkiyeORCID Iconhttps://orcid.org/0000-0001-5473-5588View further author information
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Muhammed Tilahun Muhammedd Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Süleyman Demirel University, Isparta, TürkiyeORCID Iconhttps://orcid.org/0000-0003-0050-5271View further author information
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Zülbiye Kökbudakc Department of Chemistry, Faculty of Science, Erciyes University, Kayseri, TürkiyeORCID Iconhttps://orcid.org/0000-0003-2413-9595View further author information
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Ahmet Ceylane Department of Pharmaceutical Biotechnology, Faculty of Pharmacy, Erciyes University, Kayseri, TürkiyeORCID Iconhttps://orcid.org/0000-0002-3087-066XView further author information
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Faisal Almalkif Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah Almukkarramah, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0003-4048-1526View further author information
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Hamid Laaroussig Laboratory of Applied Chemistry & Environment, Faculty of Science, Mohammed Premier University, Oujda, MoroccoORCID Iconhttps://orcid.org/0000-0002-8502-6239View further author information
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Taibi Ben Haddaf Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah Almukkarramah, Saudi Arabia;g Laboratory of Applied Chemistry & Environment, Faculty of Science, Mohammed Premier University, Oujda, MoroccoCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-5633-6203View further author information
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Pages 6695-6708 | Received 03 Mar 2022, Accepted 03 Aug 2022, Published online: 13 Aug 2022

Citations (8)

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Read on this site (2)

Soner Akman, Senem Akkoc, Celal Tugrul Zeyrek, Muhammed Tilahun Muhammed & Ilhan Ozer Ilhan. (2023) Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds including a pyrazoline nucleus. Journal of Biomolecular Structure and Dynamics 41:22, pages 12951-12965.
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Muhammed Tilahun Muhammed, Zülbiye Kokbudak & Senem Akkoc. (2023) Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico studies. Molecular Simulation 49:10, pages 982-992.
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Articles from other publishers (6)

Rezan Huseen Hama Salih, Aso Hameed Hasan, Narmin Hamaamin Hussen, Farouq Emam Hawaiz, Taibi Ben Hadda, Joazaizulfazli Jamalis, Faisal A. Almalki, Adedapo S. Adeyinka, Louis-Charl C. Coetzee & Abel Kolawole Oyebamiji. (2023) Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis. Journal of Molecular Structure 1282, pages 135191.
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Muhammed Tilahun Muhammed, Mustafa ER & Senem Akkoc. (2023) Molecular modeling and in vitro antiproliferative activity studies of some imidazole and isoxazole derivatives. Journal of Molecular Structure 1282, pages 135066.
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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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Ossama Daoui, Suraj N. Mali, Kaouakeb Elkhattabi, Souad Elkhattabi & Samir Chtita. (2023) Repositioning Cannabinoids and Terpenes as Novel EGFR-TKIs Candidates for Targeted Therapy Against Cancer: A virtual screening model using CADD and biophysical simulations. Heliyon 9:4, pages e15545.
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Halis Karatas, Meltem Aydin, Burçin Turkmenoglu, Senem Akkoc, Onur Sahin & Zülbiye Kokbudak. (2023) Design, Synthesis, Cytotoxic Activity, and In Silico Studies of New Schiff Bases Including Pyrimidine Core . ChemistrySelect 8:6.
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Ali Irfan, Ameer Fawad Zahoor, Azhar Rasul, Sami A. Al-Hussain, Shah Faisal, Sajjad Ahmad, Rida Noor, Muhammed Tilahun Muhammed & Magdi E. A. Zaki. (2023) BTEAC Catalyzed Ultrasonic-Assisted Synthesis of Bromobenzofuran-Oxadiazoles: Unravelling Anti-HepG-2 Cancer Therapeutic Potential through In Vitro and In Silico Studies. International Journal of Molecular Sciences 24:3, pages 3008.
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