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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 11
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Research Articles

Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity

Mohamed M. Hammouda Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia;b Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt
,
Muhammad Khattabc Department of Chemistry of Natural and Microbial Products, Pharmaceutical and Drug Industries Research Institute National Research Centre, Dokki, Cairo, Egypt
,
Marwa Abdel-Motaalb Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt;d Department of Chemistry, College of Science, Qassim University, Buraydah, Saudi Arabia
,
Johan Van der Eyckene Laboratory for Organic and Bioorganic Synthesis, Department of Organic and Macromolecular Chemistry, Ghent University, Ghent, BelgiumORCID Iconhttps://orcid.org/0000-0002-1623-6750
ORCID Icon,
Radwan Alnajjarf Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya;g Department of Chemistry, University of Cape Town, Rondebosch, South AfricaORCID Iconhttps://orcid.org/0000-0003-1869-9596
ORCID Icon,
Hamada S. Abulkhairh Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy (Boys), Al-Azhar University, Nasr City, Cairo, Egypt;i Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta, EgyptORCID Iconhttps://orcid.org/0000-0001-6479-4573
ORCID Icon &
Ahmed Ali Al‐Karmalawyi Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta, EgyptCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-8173-6073
ORCID Icon show all
Pages 5199-5216 | Received 11 Mar 2022, Accepted 20 May 2022, Published online: 08 Jun 2022

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Seohyun Son, Ahmed Elkamhawy, Anam Rana Gul, Ahmed A. Al‐Karmalawy, Radwan Alnajjar, Ahmed Abdeen, Samah F. Ibrahim, Saud O. Alshammari, Qamar A. Alshammari, Won Jun Choi, Tae Jung Park & Kyeong Lee. (2023) Development of new TAK-285 derivatives as potent EGFR/HER2 inhibitors possessing antiproliferative effects against 22RV1 and PC3 prostate carcinoma cell lines. Journal of Enzyme Inhibition and Medicinal Chemistry 38:1.
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Mohammed Farrag El-Behairy, Walaa Hamada Abd-Allah, Mohamed M. Khalifa, Mohamed S. Nafie, Mohamed A. Saleh, Mohammed S. Abdel-Maksoud, Tarfah Al-Warhi, Wagdy M. Eldehna & Ahmed A. Al‐Karmalawy. (2023) Design and synthesis of novel rigid dibenzo[b,f]azepines through ring closure technique as promising anticancer candidates against leukaemia and acting as selective topoisomerase II inhibitors and DNA intercalators. Journal of Enzyme Inhibition and Medicinal Chemistry 38:1.
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Tarfah Al-Warhi, Ahmed A. Al-Karmalawy, Ayman Abo Elmaaty, Maha A. Alshubramy, Marwa Abdel-Motaal, Taghreed A. Majrashi, Medhat Asem, Ahmed Nabil, Wagdy M. Eldehna & Marwa Sharaky. (2023) Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry 38:1, pages 176-191.
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Arafa Musa, Saleh K. Ihmaid, David L. Hughes, Musa A. Said, Hamada S. Abulkhair, Ahmed H. El-Ghorab, Mohamed A. Abdelgawad, Khaled Shalaby, Mohamed E. Shaker, Khalid Saad Alharbi, Nasser Hadal Alotaibi, Deborah L. Kays, Laurence J. Taylor, Della Grace Thomas Parambi, Sami I. Alzarea, Ahmed A. Al-Karmalawy, Hany E. A. Ahmed & Ahmed M. El-Agrody. (2023) The anticancer and EGFR-TK/CDK-9 dual inhibitory potentials of new synthetic pyranopyrazole and pyrazolone derivatives: X-ray crystallography, in vitro, and in silico mechanistic investigations. Journal of Biomolecular Structure and Dynamics 41:21, pages 12411-12425.
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Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan & Thandavarayan Kathiresan. (2023) Synthesis of 1-Piperoylpiperidine Investigated Through Spectroscopy, Quantum Computation, Pharmaceutical Activity, Docking and MD Simulation Against Breast Cancer. Polycyclic Aromatic Compounds 0:0, pages 1-35.
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Maan T. Khayat, Hany E. A. Ahmed, Abdelsattar M. Omar, Yosra A. Muhammad, Khadijah A. Mohammad, Azizah M. Malebari, Ahdab N. Khayyat, Ahmed H. Halawa, Hamada S. Abulkhair, Ahmed A. Al-Karmalawy, Mohammed Almaghrabi, Majed Alharbi, Anfal S. Aljahdali & Ahmed M. El-Agrody. (2023) A novel class of phenylpyrazolone-sulphonamides rigid synthetic anticancer molecules selectively inhibit the isoform IX of carbonic anhydrases guided by molecular docking and orbital analyses. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-19.
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Mohamed Elagawany, Ayman Abo Elmaaty, Ahmed Mostafa, Noura M. Abo Shama, Eman Y. Santali, Bahaa Elgendy & Ahmed A. Al-Karmalawy. (2022) Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease. Journal of Enzyme Inhibition and Medicinal Chemistry 37:1, pages 2112-2132.
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Ayman Abo Elmaaty, Ahmed A. Al‐Karmalawy, Mohamed S. Nafie, Marium M. Shamaa, Islam Zaki, Radwan Alnajjar & Mohamed Y. Zakaria. (2023) Experimental design of D-α-tocopherol polyethylene glycol 1000 succinate stabilized bile salt based Nano-vesicles for improved cytotoxicity and bioavailability of colchicine binding site inhibitor Candidates: In Vitro, in silico, and pharmacokinetic studies. International Journal of Pharmaceutics 640, pages 122980.
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Ahmed A. Hamed, Osama G. Mohamed, Elsayed A. Aboutabl, Fify I. Fathy, Ghada A. Fawzy, Riham A. El-Shiekh, Ahmed A. Al-Karmalawy, Areej M. Al-Taweel, Ashootosh Tripathi & Tarek R. Elsayed. (2023) Identification of Antimicrobial Metabolites from the Egyptian Soil-Derived Amycolatopsis keratiniphila Revealed by Untargeted Metabolomics and Molecular Docking. Metabolites 13:5, pages 620.
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Samia M. Al-Muntaser, Ahmed A. Al-Karmalawy, Abeer M. El-Naggar, Ali Khalil Ali, Nour E. A. Abd El-Sattar & Eslam M. Abbass. (2023) Novel 4-thiophenyl-pyrazole, pyridine, and pyrimidine derivatives as potential antitumor candidates targeting both EGFR and VEGFR-2; design, synthesis, biological evaluations, and in silico studies . RSC Advances 13:18, pages 12184-12203.
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Ebtehal M. Husseiny, Hamada S. Abulkhair, Nehad M. El-Dydamony & Kurls E. Anwer. (2023) Exploring the cytotoxic effect and CDK-9 inhibition potential of novel sulfaguanidine-based azopyrazolidine-3,5-diones and 3,5-diaminoazopyrazoles. Bioorganic Chemistry 133, pages 106397.
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Esraa M. Othman, Eman A. Fayed, Ebtehal M. Husseiny & Hamada S. Abulkhair. (2022) The effect of novel synthetic semicarbazone- and thiosemicarbazone-linked 1,2,3-triazoles on the apoptotic markers, VEGFR-2, and cell cycle of myeloid leukemia. Bioorganic Chemistry 127, pages 105968.
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Ateyatallah Aljuhani, Hany E. A. Ahmed, Saleh K. Ihmaid, Abdelsattar M. Omar, Sultan S. Althagfan, Yaser M. Alahmadi, Iqrar Ahmad, Harun Patel, Sahar Ahmed, Mohannad A. Almikhlafi, Ahmed M. El-Agrody, Mohamed F. Zayed, Safaa Abdulrahman Turkistani, Shorouk H. Abulkhair, Mohammed Almaghrabi, Samir A. Salama, Ahmed A. Al-Karmalawy & Hamada S. Abulkhair. (2022) In vitro and computational investigations of novel synthetic carboxamide-linked pyridopyrrolopyrimidines with potent activity as SARS-CoV-2-M Pro inhibitors . RSC Advances 12:41, pages 26895-26907.
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