Design and synthesis of novel quinazolinone–chalcone hybrids as potential apoptotic candidates targeting caspase-3 and PARP-1:in vitro, molecular docking, and SAR studies

Eman A. Madbouly, El-Sayed M. Lashine, Ahmed A. Al-Karmalawy, Mahmoud M. Sebaiy, Harris Pratsinis, Dimitris Kletsas and Kamel Metwally

New J. Chem., 2022, 46, 22013
DOI: 10.1039/D2NJ04053K

Synthesis and antibiofilm activity of novel 1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamides

L. V. Muzychka, N. I. Humeniuk, I. O. Boiko, N. O. Vrynchanu and O. B. Smolii

Biopolym. Cell, 2024, 40, 68
DOI: 10.7124/bc.000AAB

Exploring the dual effect of novel 1,4-diarylpyranopyrazoles as antiviral and anti-inflammatory for the management of SARS-CoV-2 and associated inflammatory symptoms

Azizah M. Malebari, Hany E. A. Ahmed, Saleh K. Ihmaid, Abdelsattar M. Omar, Yosra A. Muhammad, Sultan S. Althagfan, Naif Aljuhani, Abdel-Aziz A. A. El-Sayed, Ahmed H. Halawa, Heba M. El-Tahir, Safaa A. Turkistani, Mohammed Almaghrabi, Ahmed K. B. Aljohani, Ahmed M. El-Agrody and Hamada S. Abulkhair

Bioorganic Chemistry, 2023, 130, 106255
DOI: 10.1016/j.bioorg.2022.106255

Green and efficient one-pot three-component synthesis of novel drug-like furo[2,3-d]pyrimidines as potential active site inhibitors and putative allosteric hotspots modulators of both SARS-CoV-2 MPro and PLPro

Hossein Mousavi, Behzad Zeynizadeh and Mehdi Rimaz

Bioorganic Chemistry, 2023, 135, 106390
DOI: 10.1016/j.bioorg.2023.106390

In Vitro and In Silico Evaluation of Antiproliferative Activity of New Isoxazolidine Derivatives Targeting EGFR: Design, Synthesis, Cell Cycle Analysis, and Apoptotic Inducers

Fahad Alminderej, Siwar Ghannay, Mohamed Elsamani, Fahad Alhawday, Abuzar Albadri, Serag Elbehairi, Mohammad Alfaifi, Adel Kadri and Kaïss Aouadi

Pharmaceuticals, 2023, 16, 1025
DOI: 10.3390/ph16071025

Molecular overlay-guided design of new CDK2 inhibitor thiazepinopurines: Synthesis, anticancer, and mechanistic investigations

Ebtehal M. Husseiny, Hamada S. Abulkhair, Asmaa Saleh, Najla Altwaijry, Riham A. Zidan and Fatma G. Abdulrahman

Bioorganic Chemistry, 2023, 140, 106789
DOI: 10.1016/j.bioorg.2023.106789

Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study

Sergey Pyrlin, Veniero Lenzi, Alexandre Silva, Marta Ramos and Luís Marques

Polymers, 2022, 14, 4525
DOI: 10.3390/polym14214525

Investigating the Potential Anti-SARS-CoV-2 and Anti-MERS-CoV Activities of Yellow Necklacepod among Three Selected Medicinal Plants: Extraction, Isolation, Identification, In Vitro, Modes of Action, and Molecular Docking Studies

Howaida I. Abd-Alla, Omnia Kutkat, Heba-tollah M. Sweelam, Wagdy M. Eldehna, Marwa A. Mostafa, Magda T. Ibrahim, Yassmin Moatasim, Mohamed GabAllah and Ahmed A. Al-Karmalawy

Metabolites, 2022, 12, 1109
DOI: 10.3390/metabo12111109

Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of N -(5-nitrothiazol-2-yl)-carboxamido candidates: in vitro and in silico studies

Ahmed A. Al-Karmalawy, Dalia S. El-Gamil, Rabeh El-Shesheny, Marwa Sharaky, Radwan Alnajjar, Omnia Kutkat, Yassmin Moatasim, Mohamed Elagawany, Sara T. Al-Rashood, Faizah A. Binjubair, Wagdy M. Eldehna, Ayman M. Noreddin and Mohamed Y. Zakaria

Journal of Enzyme Inhibition and Medicinal Chemistry, 2023, 38
DOI: 10.1080/14756366.2023.2202357

A reverse docking approach to explore the anticancer potency of natural compounds by interfering metastasis and angiogenesis

Anindita Ash Prome, Tanjin Barketullah Robin, Nadim Ahmed, Nurul Amin Rani, Iqrar Ahmad, Harun Patel, Md. Nazmul Islam Bappy and Kazi Md. Ali Zinnah

Journal of Biomolecular Structure and Dynamics, 2024, 42, 7174
DOI: 10.1080/07391102.2023.2240895

LC‐HRMS Profiling and Cytotoxic Potential of Actinomycetes Associated with the Red Sea Soft Coral Sarcophyton glaucum: In vitro and In silico Studies

Seham S. El‐Hawary, Marwa H. A. Hassan, Ahmed O. Hudhud, Ahmed A. Al‐Karmalawy, Muhamad Mustafa, Elsayed A. E. Hamed, Usama Ramadan Abdelmohsen. and Rabab Mohammed

Chemistry & Biodiversity, 2024, 21
DOI: 10.1002/cbdv.202301617

Cytotoxic and proapoptotic effects of alizarin in mice with Ehrlich solid tumor: novel insights into ERα-mediated MDM2/p-Rb/E2F1 signaling pathway

Aya H. Eid, Ahmed A. Al-Karmalawy, Reda F. A. Abdelhameed, Yasser M. Mostafa, Gouda K. Helal, Eman T. Mehanna and Reem M. Hazem

Naunyn-Schmiedeberg's Arch Pharmacol, 2025
DOI: 10.1007/s00210-025-04196-7

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

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 and Ahmed M. El-Agrody

Journal of Biomolecular Structure and Dynamics, 2023, 41, 15243
DOI: 10.1080/07391102.2023.2188957

Design, synthesis, molecular docking, dynamics simulations and antiviral activities of quinoline derivatives

Vishal K. Singh, Shivangi Rai, Apoorva Singh Parihar, Iqrar Ahmad, Harun Patel, Dominique Schols and Ramendra K. Singh

Journal of Molecular Structure, 2025, 1319, 139531
DOI: 10.1016/j.molstruc.2024.139531

Synthesis, biological evaluation and molecular modeling studies of modulated benzyloxychalcones as potential acetylcholinesterase inhibitors

Arman Abdalla Ali, Shakhawan Ahmad Mhamad, Aso Hameed Hasan, Iqrar Ahmad, Siti Awanis Abdullah, Shajarahtunnur Jamil, Harun Patel, Sankaranarayanan Murugesan and Joazaizulfazli Jamalis

Journal of Biomolecular Structure and Dynamics, 2024, 42, 3604
DOI: 10.1080/07391102.2023.2220032

Identification of novel 4-thiazolidinones as new TcaR inhibitors: Design, synthesis, molecular docking, MD simulation, ADMET and in vitro antibacterial evaluation

Mahesh D. Vaghasiya, Jigarkumar V. Mendapara, Shaileshkumar P. Vaghasiya, Dhanji P. Rajani, Iqrar Ahmad, Harun Patel and Premlata Kumari

Journal of Molecular Structure, 2023, 1294, 136308
DOI: 10.1016/j.molstruc.2023.136308

Molecular modeling and biological investigation of novel s-triazine linked benzothiazole and coumarin hybrids as antimicrobial and antimycobacterial agents

Ajayrajsinh R. Zala, Dinesh Kumar, Uvais Razakhan, Dhanji P. Rajani, Iqrar Ahmad, Harun Patel and Premlata Kumari

Journal of Biomolecular Structure and Dynamics, 2024, 42, 3814
DOI: 10.1080/07391102.2023.2216293

Novel Benzochromenes: Design, Synthesis, Cytotoxicity, Molecular Docking and Mechanistic Investigations

Fatma G Abdulrahman, Hamada S Abulkhair, Riham A Zidan, Asmaa I Alwakeel, Ahmed A Al-Karmalawy and Ebtehal M Husseiny

Future Med. Chem., 2024, 16, 105
DOI: 10.4155/fmc-2023-0198

Design, synthesis, molecular docking, molecular dynamic simulation, and MMGBSA analysis of 7-O-substituted 5-hydroxy flavone derivatives

Kajalben B. Patel, Rahul V. Patel, Iqrar Ahmad, Dhanji Rajani, Harun Patel, Sudipta Mukherjee and Premlata Kumari

Journal of Biomolecular Structure and Dynamics, 2024, 42, 6378
DOI: 10.1080/07391102.2023.2243520

Recent advances in COVID-19-induced liver injury: causes, diagnosis, and management

Samar A. Antar, Nada A. Ashour, Amir O. Hamouda, Ayman M. Noreddin and Ahmed A. Al‐Karmalawy

Inflammopharmacol, 2024, 32, 2649
DOI: 10.1007/s10787-024-01535-7

Synthesis, characterization, molecular dynamic simulation, and biological assessment of cinnamates linked to imidazole/benzimidazole as a CYP51 inhibitor

Ajayrajsinh R. Zala, Dhanji P. Rajani, Iqrar Ahmad, Harun Patel and Premlata Kumari

Journal of Biomolecular Structure and Dynamics, 2023, 41, 11518
DOI: 10.1080/07391102.2023.2170918

Design and Synthesis of Novel Uracil-Linked Schiff Bases As Dual Histone Deacetylase Type II/topoisomerase Type I Inhibitors With Apoptotic Potential

Samar El-Kalyoubi, Samar S Elbaramawi, Ahmed G Eissa, Essam Al-Ageeli, Yahya Hasan Hobani, Aya Ali El-Sharkawy, Hossam Taha Mohamed, Ahmed A Al-Karmalawy and Hamada S Abulkhair

Future Med. Chem., 2023, 15, 937
DOI: 10.4155/fmc-2023-0112

Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

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 and Hitler Louis

Polycyclic Aromatic Compounds, 2024, 44, 2128
DOI: 10.1080/10406638.2023.2214280

Investigating the antimicrobial and antiviral activities of Astragalus spinosus (Forssk.) Muschl.: biological assessments and in silico studies

Ahmed A. Al-Karmalawy, Yasser A. El-Amier, Shaza M. Elhusseiny, Haidy A. Abbas, Radwan Alnajjar, Mohamed M. Khalifa, Faten Farouk, Abdulrahim A. Alzain and Rehab F. Taher

Journal of Biomolecular Structure and Dynamics, 2025, 1
DOI: 10.1080/07391102.2025.2497466

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

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 and Ahmed M. El-Agrody

Journal of Biomolecular Structure and Dynamics, 2023, 41, 12411
DOI: 10.1080/07391102.2023.2167000

A structural approach to investigate halogen substituted MAO-B inhibitors using QSAR modeling, molecular dynamics, and conceptual DFT analysis

Naseer Maliyakkal, Iqrar Ahmad, Sunil Kumar, Sachithra Thazhathuveedu Sudevan, Asmy Appadath Beeran, Harun Patel, Hoon Kim and Bijo Mathew

Journal of Saudi Chemical Society, 2023, 27, 101675
DOI: 10.1016/j.jscs.2023.101675

Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 Mpro Inhibitors from Large Chemical Libraries

Angel J. Ruiz-Moreno, Raziel Cedillo-González, Luis Cordova-Bahena, Zhiqiang An, José L. Medina-Franco and Marco A. Velasco-Velázquez

J. Chem. Inf. Model., 2024, 64, 1984
DOI: 10.1021/acs.jcim.3c01439

Design, synthesis, and mechanistic insight of novel imidazolones as potential EGFR inhibitors and apoptosis inducers

Fatma G. Abdulrahman, Hamada S. Abulkhair, Hoda S. El Saeed, Nehad M. El-Dydamony and Ebtehal M. Husseiny

Bioorganic Chemistry, 2024, 144, 107105
DOI: 10.1016/j.bioorg.2024.107105

3-Chymotrypsin-like Protease (3CLpro) of SARS-CoV-2: Validation as a Molecular Target, Proposal of a Novel Catalytic Mechanism, and Inhibitors in Preclinical and Clinical Trials

Vitor Martins de Freitas Amorim, Eduardo Pereira Soares, Anielle Salviano de Almeida Ferrari, Davi Gabriel Salustiano Merighi, Robson Francisco de Souza, Cristiane Rodrigues Guzzo and Anacleto Silva de Souza

Viruses, 2024, 16, 844
DOI: 10.3390/v16060844

The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study

Mateus Sá Magalhães Serafim, Simone Queiroz Pantaleão, Elany Barbosa da Silva, James H. McKerrow, Anthony J. O’Donoghue, Bruno Eduardo Fernandes Mota, Kathia Maria Honorio and Vinícius Gonçalves Maltarollo

Front. Drug Discov., 2023, 3
DOI: 10.3389/fddsv.2023.1237655

Aminopyridone-Linked Benzimidazoles: A Fragment-Based Drug Design for the Development of CDK9 Inhibitors

Ebtehal M Husseiny, Hamada S Abulkhair, Sanadelaslam SA El-Hddad, Nada Osama and Mona S El-Zoghbi

Future Med. Chem., 2023, 15, 1213
DOI: 10.4155/fmc-2023-0139

Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

John A. Agwupuye, Hitlier Louis, Terkumbur E. Gber, Iqrar Ahmad, Ernest C. Agwamba, Asuquo Blessing Samuel, Ejike J. Ejiako, Harun Patel, Imabasi T. Ita and Victoria M. Bassey

Chemical Physics Impact, 2022, 5, 100122
DOI: 10.1016/j.chphi.2022.100122

Design, synthesis, molecular docking, DFT analysis, dynamics simulation and cytotoxicity evaluation of coumarin derivatives as acetylcholinesterase (AChE) inhibitors against alzheimer's disease

Shivangi Rai, Vishal K Singh, Iqrar Ahmad, Mohit Agrawal and Ramendra K. Singh

Journal of Molecular Structure, 2025, 1329, 141436
DOI: 10.1016/j.molstruc.2025.141436

Exploring the cytotoxic effect and CDK-9 inhibition potential of novel sulfaguanidine-based azopyrazolidine-3,5-diones and 3,5-diaminoazopyrazoles

Ebtehal M. Husseiny, Hamada S. Abulkhair, Nehad M. El-Dydamony and Kurls E. Anwer

Bioorganic Chemistry, 2023, 133, 106397
DOI: 10.1016/j.bioorg.2023.106397

Phenylpyrazolone-1,2,3-triazole Hybrids as Potent Antiviral Agents with Promising SARS-CoV-2 Main Protease Inhibition Potential

Arafa Musa, Hamada S. Abulkhair, Ateyatallah Aljuhani, Nadjet Rezki, Mohamed A. Abdelgawad, Khaled Shalaby, Ahmed H. El-Ghorab and Mohamed R. Aouad

Pharmaceuticals, 2023, 16, 463
DOI: 10.3390/ph16030463

Cytotoxic and phytochemical screening of Solanum lycopersicum–Daucus carota hydro-ethanolic extract and in silico evaluation of its lycopene content as anticancer agent

Olabisi Theresa Ademosun, Ernest C. Agwamba, Iqrar Ahmad, Harun Patel, Hitler Louis, Abiodun Humphrey Adebayo and Kolawole Oluseyi Ajanaku

Open Chemistry, 2024, 22
DOI: 10.1515/chem-2023-0164

Design and synthesis of novel substituted s‐triazines tethered benzenesulfonamides as potential antimicrobial candidates: Antibiofilm and bacterial protein permeability assessments

Ahmed A. Al‐Karmalawy, Haytham O. Tawfik, Gharieb S. El‐Sayyad, Ayman Abo Elmaaty, Sobhy S. Abdel‐Fatah, Akhtar Atiya, Abdullah Yahya Abdullah Alzahrani, Arwa Omar Al Khatib, Mervat H. El‐Hamamsy and Heba A. Elsebaie

Archiv der Pharmazie, 2025, 358
DOI: 10.1002/ardp.202400931

Novel Diselenide Bis-Schiff bases tagged with diphenyl ethers: Promising candidates for selective treatment of hypopharyngeal and breast adenocarcinoma

Mohamed M. Hammouda, Saad Shaaban, Hussein Ba-Ghazal, Amal F. Dawood, Mohamed A. Zeidan, Arwa Omar Al Khatib, Fatema S. Alatawi, Khadra B. Alomari, Marwa Sharaky, Mohamed Alaasar and Ahmed A. Al-Karmalawy

Bioorganic Chemistry, 2025, 163, 108670
DOI: 10.1016/j.bioorg.2025.108670

GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and in vitro / in silico study of its antimicrobial activity

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 and Emira Noumi

Journal of Biomolecular Structure and Dynamics, 2024, 42, 1368
DOI: 10.1080/07391102.2023.2205945

Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach

Abhijit D. Shinde, Yogesh M. Nandurkar, Swapnil Bhalekar, Yogesh S. Walunj, Sandip Ugale, Iqrar Ahmad, Harun Patel, Abhijit P. Chavan and Pravin C. Mhaske

Journal of Biomolecular Structure and Dynamics, 2024, 42, 1191
DOI: 10.1080/07391102.2023.2217922

Synthesis, docking, and biological investigations of new coumarin-piperazine hybrids as potential antibacterial and anticancer agents

Kajalben B. Patel, Sudipta Mukherjee, Hardik Bhatt, Dhanji Rajani, Iqrar Ahmad, Harun Patel and Premlata Kumari

Journal of Molecular Structure, 2023, 1276, 134755
DOI: 10.1016/j.molstruc.2022.134755

New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies

Youness El Bakri, Subramani Karthikeyan, Chin-Hung Lai, Etify A. Bakhite, Iqrar Ahmad, Abdu E. Abdel-Rahman, Suzan Abuelhassan, Islam S. Marae, Shaaban K. Mohamed and Joel T. Mague

Journal of Biomolecular Structure and Dynamics, 2024, 42, 5053
DOI: 10.1080/07391102.2023.2224899

Recent breakthroughs in synthetic small molecules targeting SARS-CoV-2 Mpro from 2022 to 2024

Laura Braconi, Alice Sosic and Letizia Crocetti

Bioorganic & Medicinal Chemistry, 2025, 128, 118247
DOI: 10.1016/j.bmc.2025.118247

Scaffolds of biologically active heterocyclic compounds for discovery of potential drug against SARS-CoV-2

Archana R. Patil, Basappa C. Yallur, Geetika Pant, Eliza Ahmed, S.G. Prasanna Kumar, Sheetal R. Batakurki and Anjanapura V. Raghu

Results in Chemistry, 2025, 15, 102154
DOI: 10.1016/j.rechem.2025.102154

Benzimidazole and piperidine containing novel 1,2,3‐triazole hybrids as anti‐infective agents: Design, synthesis, in silico and in vitro antimicrobial efficacy

Jigarkumar V. Mendapara, Mahesh D. Vaghasiya, Dhanji P. Rajani, Iqrar Ahmad, Harun Patel and Premlata Kumari

J Biochem & Molecular Tox, 2024, 38
DOI: 10.1002/jbt.23526

Exploring the Efficacy of Citrus reticulata L. (Mandarin Orange) Flowers Essential Oils for Erectile Dysfunction (ED) With GC/MS Analysis: In Vitro and In Silico Studies

Sherif A. Hamdy, Eman M. Abd El Ghany, Riham A. El‐Shiekh, Ahmed A. Al‐Karmalawy and Ahmed H. Elbanna

Chemistry & Biodiversity, 2025
DOI: 10.1002/cbdv.202501306

Innovative Multitarget Organoselenium Hybrids With Apoptotic and Anti‐Inflammatory Properties Acting as JAK1/STAT3 Suppressors

Saad Shaaban, Aya Yaseen Mahmood Alabdali, Mai H. A. Mousa, Hussein Ba‐Ghazal, Yasair S. Al‐Faiyz, Ibrahim Elghamry, Hanan A. Althikrallah, Arwa Omar Al Khatib, Mohamed Alaasar and Ahmed A. Al‐Karmalawy

Drug Development Research, 2025, 86
DOI: 10.1002/ddr.70075

Zn(II), Cu(II), and Fe(III) complexes of 2-(((4-(Methylselanyl)phenyl)imino)methyl)phenol: Synthesis, characterization, and multidisciplinary investigations

Saad Shaaban, Tarek A. Yousef, Ahmed S.M. Al-Janabi, Tarek Alammar, Mohamed Alaasar, Kamal Shalabi, Ahmed A. Al-Karmalawy, Hela Ferjani, Abdullah Al-Dakhil and Ahmed M. Abu-Dief

Polyhedron, 2025, 279, 117652
DOI: 10.1016/j.poly.2025.117652