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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 5
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Research Articles

Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors

Ulviye Acar Çevika Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey;b Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Doping and Narcotic Compounds Analysis Laboratory, Anadolu University, Eskişehir, TurkeyCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-1879-1034View further author information
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Ismail Celikc Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri, TurkeyORCID Iconhttps://orcid.org/0000-0002-8146-1663View further author information
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Ayşen Işıkd Department of Biochemistry, Faculty of Science, Selçuk University, Konya, TurkeyView further author information
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Iqrar Ahmade Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra, IndiaORCID Iconhttps://orcid.org/0000-0002-7697-9572View further author information
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Harun Patele Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra, IndiaORCID Iconhttps://orcid.org/0000-0003-0920-1266View further author information
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Yusuf Özkaya Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey;b Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Doping and Narcotic Compounds Analysis Laboratory, Anadolu University, Eskişehir, TurkeyORCID Iconhttps://orcid.org/0000-0001-8815-153XView further author information
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Zafer Asım Kaplancıklıa Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, TurkeyORCID Iconhttps://orcid.org/0000-0003-2252-0923View further author information
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Pages 1944-1958 | Received 06 Dec 2021, Accepted 31 Dec 2021, Published online: 17 Jan 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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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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Asaf Evrim Evren, Demokrat Nuha, Sam Dawbaa, Abdullah Burak Karaduman, Begüm Nurpelin Sağlik & Leyla Yurttaş. (2023) Novel oxadiazole-thiadiazole derivatives: synthesis, biological evaluation, and in silico studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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N. Jeelan Basha. (2023) Therapeutic Efficacy of Benzimidazole and Its Analogs: An Update. Polycyclic Aromatic Compounds 43:7, pages 6549-6569.
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Nusrat Shafiq, Aqsa Jannat, Huma Munir, Maryam Rashid & Shagufta Parveen. (2023) Exploring the potential of FDA approved anti-diabetic drugs for repurposing against COVID-19: a core combination of multiple computational strategies and integrated artificial intelligence. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-21.
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Hem N. Naik, Dilip Kanjariya, Shahnaz Parveen, Abha Meena, Iqrar Ahmad, Harun Patel, Ramavatar Meena & Smita Jauhari. (2023) Dalbergia sissoo phytochemicals as EGFR inhibitors: an in vitro and in silico approach. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Arman Abdalla Ali, Shakhawan Ahmad Mhamad, Aso Hameed Hasan, Iqrar Ahmad, Siti Awanis Abdullah, Shajarahtunnur Jamil, Harun Patel, Sankaranarayanan Murugesan & Joazaizulfazli Jamalis. (2023) Synthesis, biological evaluation and molecular modeling studies of modulated benzyloxychalcones as potential acetylcholinesterase inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Reda El-Mernissi, Ayoub Khaldan, Soukaina Bouamrane, Hafiz Muzzammel Rehman, Marwa Alaqarbeh, Mohammed Aziz Ajana, Tahar Lakhlifi & Mohammed Bouachrine. (2023) 3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-18.
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Ajayrajsinh R. Zala, Dinesh Kumar, Uvais Razakhan, Dhanji P. Rajani, Iqrar Ahmad, Harun Patel & Premlata Kumari. (2023) Molecular modeling and biological investigation of novel s-triazine linked benzothiazole and coumarin hybrids as antimicrobial and antimycobacterial agents. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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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 (11)

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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Hayrani Eren BOSTANCI & Ulviye ACAR ÇEVİK. (2022) Design and Synthesis of Imidazole Derivatives as Anticancer Agents and Potential Aromatase Inhibitors. Cumhuriyet Science Journal 43:4, pages 590-593.
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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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Ismail Celik, Ulviye Acar Çevik, Arzu Karayel, Ayşen Işık, Uğur Kayış, Ülküye Dudu Gül, Hayrani Eren Bostancı, Süheyl Furkan Konca, Yusuf Özkay & Zafer Asım Kaplancıklı. (2022) Synthesis, Molecular Docking, Dynamics, Quantum-Chemical Computation, and Antimicrobial Activity Studies of Some New Benzimidazole–Thiadiazole Hybrids. ACS Omega 7:50, pages 47015-47030.
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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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Xixi Hou, Xiaoqing Gong, Longfei Mao, Jie Zhao & Jianxue Yang. (2022) Discovery of Novel 1,2,3-triazole Derivatives as IDO1 Inhibitors. Pharmaceuticals 15:11, pages 1316.
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Suliman A. Alsagaby, Danish Iqbal, Iqrar Ahmad, Harun Patel, Shabir Ahmad Mir, Yahya Awaji Madkhali, Atif Abdulwahab A. Oyouni, Yousef M. Hawsawi, Fahad A. Alhumaydhi, Bader Alshehri, Wael Alturaiki, Bader Alanazi, Manzoor Ahmad Mir & Waleed Al Abdulmonem. (2022) In silico investigations identified Butyl Xanalterate to competently target CK2α (CSNK2A1) for therapy of chronic lymphocytic leukemia. Scientific Reports 12:1.
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Hyam A. Radwan, Iqrar Ahmad, Ismail M.M. Othman, Mohamed A.M. Gad-Elkareem, Harun Patel, Kaïss Aouadi, Mejdi Snoussi & Adel Kadri. (2022) Design, synthesis, in vitro anticancer and antimicrobial evaluation, SAR analysis, molecular docking and dynamic simulation of new pyrazoles, triazoles and pyridazines based isoxazole. Journal of Molecular Structure 1264, pages 133312.
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Kaushik Kumar Bharadwaj, Iqrar Ahmad, Siddhartha Pati, Arabinda Ghosh, Tanmay Sarkar, Bijuli Rabha, Harun Patel, Debabrat Baishya, Hisham Atan Edinur, Zulhisyam Abdul Kari, Muhammad Rajaei Ahmad Mohd Zain & Wan Ishak Wan Rosli. (2022) Potent Bioactive Compounds From Seaweed Waste to Combat Cancer Through Bioinformatics Investigation. Frontiers in Nutrition 9.
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