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Research Articles

Structural exploration of selected C6 and C7-substituted coumarin isomers as selective MAO-B inhibitors

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Pages 2326-2340 | Received 12 Aug 2021, Accepted 10 Jan 2022, Published online: 15 Feb 2022

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Derya Osmaniye, Iqrar Ahmad, Begüm Nurpelin Sağlık, Serkan Levent, Harun M. Patel, Yusuf Ozkay & Zafer Asım Kaplancıklı. (2023) Design, synthesis and molecular docking and ADME studies of novel hydrazone derivatives for AChE inhibitory, BBB permeability and antioxidant effects. Journal of Biomolecular Structure and Dynamics 41:18, pages 9022-9038.
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Akaninyene D. Udoikono, Ernest C. Agwamba, Hitler Louis, Innocent Benjamin, Iqrar Ahmad, Emmanuel U. Ejiofor, Eze F. Ahuekwe, Kelechi Chukwuemeka, Adedapo S. Adeyinka, Harun M. Patel, Amanda-Lee Manicum & Moses Edim. (2023) Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation. Journal of Biomolecular Structure and Dynamics 41:19, pages 10136-10160.
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Bijo Mathew, Veerasamy Ravichandran, Seenivasan Raghuraman, T. M. Rangarajan, Mohamed A. Abdelgawad, Iqrar Ahmad, Harun M. Patel & Hoon Kim. (2023) Two dimensional-QSAR and molecular dynamics studies of a selected class of aldoxime- and hydroxy-functionalized chalcones as monoamine oxidase-B inhibitors. Journal of Biomolecular Structure and Dynamics 41:19, pages 9256-9266.
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Innocent Benjamin, Hitler Louis, Francis O. Ekpen, Terkumbur E. Gber, Mathias E. Gideon, Iqrar Ahmad, Tomsmith O. Unimuke, Nyong P. Akanimo, Harun Patel, Ishegbe J. Eko, Ojima Simon, Ernest C. Agwamba & Emmanuel U. Ejiofor. (2023) Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N2-phenyl-N4-(4-Phenyl-5-(Phenyl Diazinyl)-2λ3, 3 λ2- Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine. Polycyclic Aromatic Compounds 43:9, pages 7942-7969.
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Aniekan E. Owen, Chioma M. Chima, Iqrar Ahmad, Wilfred Emori, Ernest C. Agwamba, Chun-Ru Cheng, Innocent Benjamin, Harun Patel, Eze F. Ahuekwe, Mmefone A. Ojong, Chioma B. Ubah, Amanda-Lee E. Manicum & Hitler Louis. (2023) Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation. Polycyclic Aromatic Compounds 0:0, pages 1-24.
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Yassir Boulaamane, Pallavi Kandpal, Anshuman Chandra, Mohammed Reda Britel & Amal Maurady. (2023) Chemical library design, QSAR modeling and molecular dynamics simulations of naturally occurring coumarins as dual inhibitors of MAO-B and AChE. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-18.
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Nouha Bouali, Iqrar Ahmad, Harun Patel, Elham Bader Alhejaili, Walid Sabri Hamadou, Riadh Badraoui, Ramzi Hadj Lajimi, Mousa Alreshidi, Arif Jamal Siddiqui, Mohd Adnan, Mohammad A. Abdulhakeem, Abdulrahman S. Bazaid, Mitesh Patel, Mohd Saeed, Mejdi Snoussi & Emira Noumi. (2023) GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and in vitro/in silico study of its antimicrobial activity. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Mustapha Abdullahi, Adamu Uzairu, Gideon Adamu Shallangwa, Paul Andrew Mamza, Muhammad Tukur Ibrahim, Iqrar Ahmad & Harun Patel. (2023) Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Articles from other publishers (9)

Ulviye Acar Çevik, Ismail Celik, Ufuk İnce, Zahra Maryam, Iqrar Ahmad, Harun Patel, Yusuf Özkay & Zafer Asım Kaplancıklı. (2023) Synthesis, Biological Evaluation, and Molecular Modeling Studies of New 1,3,4‐Thiadiazole Derivatives as Potent Antimicrobial Agents. Chemistry & Biodiversity 20:3.
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Nisheeth C. Desai, Dharmpalsinh J. Jadeja, Aratiba M. Jethawa, Iqrar Ahmad, Harun Patel & B. P. Dave. (2023) Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DNA gyrase inhibition. Molecular Diversity.
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Yassir Boulaamane, Mahmoud A. A. Ibrahim, Mohammed Reda Britel & Amal Maurady. (2022) In silico studies of natural product-like caffeine derivatives as potential MAO-B inhibitors/AA 2A R antagonists for the treatment of Parkinson's disease . Journal of Integrative Bioinformatics 19:4.
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Sachithra Thazhathuveedu Sudevan, Jong Min Oh, Mohamed A. Abdelgawad, Mohammed A. S. Abourehab, T. M. Rangarajan, Sunil Kumar, Iqrar Ahmad, Harun Patel, Hoon Kim & Bijo Mathew. (2022) Introduction of benzyloxy pharmacophore into aryl/heteroaryl chalcone motifs as a new class of monoamine oxidase B inhibitors. Scientific Reports 12:1.
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Nisheeth C. Desai, Surbhi B. Joshi, Ashvinkumar G. Khasiya, Dharmpalsinh J. Jadeja, Harsh K. Mehta, Medha Pandya, Iqrar Ahmad & Harun Patel. (2022) Pyrazolo-imidazolidinones: Synthesis, antimicrobial assessment and molecular modelling studies by molecular mechanic and quantum mechanic approach. Journal of Molecular Structure 1270, pages 134000.
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Jacob Kehinde Akintunde, Victoria Omoyemi Akomolafe, Odunayo Anthonia Taiwo, Iqrar Ahmad, Harun Patel, Adeola Osifeso, Adefuye Oluwafemi Olusegun & Oluwafemi Adeleke Ojo. (2022) Antihypertensive activity of roasted cashew nut in mixed petroleum fractions-induced hypertension: An in vivo and in silico approaches. Heliyon 8:12, pages e12339.
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John A. Agwupuye, Hitlier Louis, Terkumbur E. Gber, Iqrar Ahmad, Ernest C. Agwamba, Asuquo Blessing Samuel, Ejike J. Ejiako, Harun Patel, Imabasi T. Ita & Victoria M. Bassey. (2022) Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents. Chemical Physics Impact 5, pages 100122.
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Mejdi Snoussi, Iqrar Ahmad, Abdullah M. A. Aljohani, Harun Patel, Mohammad A. Abdulhakeem, Yasser S. Alhazmi, Bektas Tepe, Mohd Adnan, Arif J. Siddiqui, Cengiz Sarikurkcu, Badraoui Riadh, Vincenzo De Feo, Mousa Alreshidi & Emira Noumi. (2022) Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of Ducrosia flabellifolia: A Combined Experimental and Computational Approaches. Antioxidants 11:11, pages 2174.
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Manel Ben Hammouda, Iqrar Ahmad, Assia Hamdi, Amal Dbeibia, Harun Patel, Nouha Bouali, Walid Sabri Hamadou, Karim Hosni, Siwar Ghannay, Fahad Alminderej, Emira Noumi, Mejdi Snoussi, Kaïss Aouadi & Adel Kadri. (2022) Design, synthesis, biological evaluation and in silico studies of novel 1,2,3-triazole linked benzoxazine-2,4-dione conjugates as potent antimicrobial, antioxidant and anti-inflammatory agents. Arabian Journal of Chemistry 15:11, pages 104226.
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