Exploring potential phytocompounds from black cumin as drug molecules against SARS-CoV-2 infections through bioinformatics analysis

Md. Ahad Ali, Humaira Sheikh, Md. Selim Reza, Tripti Rani Paul, Tasfia Noor, Neeraj Kumar, Mashooq Ahmad Bhat, Md. Nurul Haque Mollah and Gayathiri Ekambaram

PLoS One, 2026, 21, e0337970
DOI: 10.1371/journal.pone.0337970

Ultrasonic synthesis, characterization, DFT and molecular docking of a biocompatible Zn-based MOF as a potential antimicrobial, anti-inflammatory and antitumor agent

Khaled M. Ismail, Fatma B. Rashidi and Safaa S. Hassan

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-71609-7

Phenanthrene Alkaloids From Guatteria Olivacea as Topoisomerase II Inhibitors: Theoretical Insights and Cytotoxic Evaluation

Renyer A. Costa, Victor L. Tananta, Ianni de O. Corrêa, Jamelah S. Al‐Otaibi, Y. Sheena Mary, Milena Botelho P. Soares, Daniel P. Bezzera, Morgana de S. Araújo and Emmanoel V. Costa

ChemistrySelect, 2026, 11
DOI: 10.1002/slct.202503648

Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions

Saudatu Chinade Ja’afaru, Adamu Uzairu, Vipin Kumar Mishra, Muhammed Sani Sallau, Muhammad Tukur Ibrahim and Amit Dubey

Molecular Simulation, 2024, 50, 1274
DOI: 10.1080/08927022.2024.2399150

Synthesis, characterization, DFT analysis, and molecular docking studies of carbothioamide Schiff base-phenanthroline ternary metal complexes: multi-targeted therapeutic agents against leukemia, and biomedical application

Hadel M. Alghabban, Nada M. Nass, Rana Abdulrahim Alaeq, Dema M. Alghabban, Jehan Alrahimi, Rana Jamalaldin Jambi, Abeer Taha Abd El-Karim, M. S. A. Mansour, Ayman A. Fayek and Ahmed A. El-Sherif

Med Oncol, 2025, 42
DOI: 10.1007/s12032-025-02872-5

Computational characterization of phytochemical inhibitors targeting cathepsin B for potential cancer therapy: A multi-parametric approach involving molecular docking, DFT and MD simulations study

M. Nandhini, Gopinath Samykannu, C. Pitchumani Violet Mary and S. Vijayakumar

Journal of Molecular Liquids, 2025, 427, 127423
DOI: 10.1016/j.molliq.2025.127423

Schweinfurthiamide as a Promising Anticancer Agent: Molecular Docking, Dynamics, and ADMET Insights Targeting MTHFD2

Maram B. Alhawarri

J Pharm Innov, 2025, 20
DOI: 10.1007/s12247-025-10092-7

Targeted Colon Cancer and Chemotherapeutic Through Metal Glycoconjugates: Design, Synthesis, Molecular Docking, and DFT Investigations

Waad A. Al‐Otaibi, Sahar M. Al Motwaa, Amrajaa S. Abubakr, Safaa S. Hassan and Fatma B. Rashidi

Applied Organom Chemis, 2025, 39
DOI: 10.1002/aoc.70000

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi and Hazem Elkady

PLoS ONE, 2025, 20, e0313094
DOI: 10.1371/journal.pone.0313094

Designing potential lead compounds targeting aminoglycoside N (6′)-acetyltransferase in Serratia marcescens: A drug discovery strategy

Dhamodharan Prabhu, Gopalakrishnan Shankari, Sundararaj Rajamanikandan, Jeyaraman Jeyakanthan, Palaniyandi Velusamy, Subash C.B. Gopinath and Sasikumar Pattabi

International Journal of Biological Macromolecules, 2024, 281, 136976
DOI: 10.1016/j.ijbiomac.2024.136976

Potential MAO‐B Inhibitors from Cissampelos Capensis L.f.: ADMET, Molecular Docking, Dynamics, and DFT Insights

Mohammad G. Al‐Thiabat, Mohit Agrawal, Kantrol Kumar Sahu, Maram B. Alhawarri, Katreen Banisalman, Ghazi A. Al Jabal and Haya Saleh Elqaderi

Chemistry & Biodiversity, 2025, 22
DOI: 10.1002/cbdv.202402351

Synthesis, Characterization, DFT, TEM, Anticancer, Antibacterial, and Electrical Properties Studies of Novel VO(II), Cu(II), Ru(III), and Ag(I) Complexes With Hydrazone Derivatives

Ehab M. Abdalla, Samar A. Aly, Alia H. Salama, Safaa S. Hassan, Ahmed M. Mongy, Tarek A. Salem and Perihan A. Khalf‐Alla

Applied Organom Chemis, 2025, 39
DOI: 10.1002/aoc.70073

Synthesis, antimicrobial, antioxidant, tyrosinase inhibitory activities, and computational studies of novel chromen[2,3-c]pyrazole derivatives

Velmurugan Loganathan, Arunadevi Mani, Idhayadhulla Akbar, Anis Ahamed, Hissah Abdulrahman Alodaini, Desta Galona Gerbu and Aseer Manilal

Mol Divers, 2025, 29, 4499
DOI: 10.1007/s11030-024-11051-z

CF3 functionalized pyridinyl α-aminophosphonates as potential antimicrobials: Green synthesis, bio-assay, DFT calculations, molecular docking and ADMET studies

Poojitha Bellala, Mohan Gundluru, Kranthi Kumar Konidala, Suneetha Yeguvapalli, Pushpavathi Itte, Sumithra Poreddy, Santhisudha Sarva and Suresh Reddy Cirandur

Journal of Molecular Structure, 2026, 1349, 143549
DOI: 10.1016/j.molstruc.2025.143549

Design of novel metal (II)-triazole Schiff base complexes as anti-leukemic and antimicrobial agents: synthesis, spectral characterization, DFT calculations, and comprehensive in silico studies

Hadel Mahroos Alghabban, Dema M. Alghabban, Rana Abdulrahim Alaeq, Jehan Alrahimi, M.A.A. El-Sherif, Ayman A. Fayek, M.S.A. Mansour, Abeer Taha Abd El-Karim and Ahmed A. El-Sherif

Journal of Molecular Structure, 2025, 1346, 143069
DOI: 10.1016/j.molstruc.2025.143069

Synthesis and spectroscopic characterization with topology analysis, drug-likeness (ADMET), and molecular docking of novel antitumor molecule 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile

Rangarajan Nagalakshmi, Vadivel Balachandran, Badiadka Narayana, Fahd Alharethy and Sivasubramani Divya

Zeitschrift für Physikalische Chemie, 2025, 239, 1185
DOI: 10.1515/zpch-2024-0735

Biocompatible Deep Eutectic Solvents from Diethylammonium Chloride and Urea: Evaluation of Antioxidant Efficiency and Phytotoxicity

Muhammad Sarfraz, Saeedah Musaed Almutairi, Usba Wajid, Kashaf Imran, Mamouna Sadia, Danish Ali, Muhammad Ayyaz, Asma Yaqoob, Zaiba Khan and Mohamed Soliman Elshikh

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202503164

Computational Insights Into New Portulaca oleracea Alkaloids as Potential SARS‐CoV‐2 PLpro Inhibitors

Mohammad G. Al‐Thiabat and Maram B. Alhawarri

Chemistry & Biodiversity, 2026, 23
DOI: 10.1002/cbdv.202502908

A systematic review of proaporphine alkaloids and a pharmacological update

Christian Bailly

Phytomedicine Plus, 2025, 5, 100689
DOI: 10.1016/j.phyplu.2024.100689

Synthesis, characterization, and DFT calculations of Mn(II)–amino acid complexes for their antioxidant and antimicrobial activities

Nabila Tidjani-Rahmouni, Nour El Houda Bensiradj, Hadjer Talhi and Ahmad Telfah

Pure and Applied Chemistry, 2026, 98, 517
DOI: 10.1515/pac-2024-0370

Novel s-triazine derivatives as potential anticancer agents: Synthesis, DFT, DNA binding, molecular docking, MD simulation and in silico ADMET profiling

Alia Mushtaq and Muhammad Moazzam Naseer

Journal of Molecular Structure, 2025, 1322, 140558
DOI: 10.1016/j.molstruc.2024.140558

Radioiodinated Anastrozole and Epirubicin for HER2-Targeted Cancer Therapy: Molecular Docking and Dynamics Insights with Implications for Nuclear Imaging

Mazen Abdulrahman Binmujlli

Processes, 2024, 12, 1659
DOI: 10.3390/pr12081659

Synthesis, Physicochemical Characterization, and Biocidal Evaluation of Three Novel Aminobenzoic Acid-Derived Schiff Bases Featuring Intramolecular Hydrogen Bonding

Alexander Carreño, Vania Artigas, Belén Gómez-Arteaga, Evys Ancede-Gallardo, Marjorie Cepeda-Plaza, Jorge I. Martínez-Araya, Roxana Arce, Manuel Gacitúa, Camila Videla, Marcelo Preite, María Carolina Otero, Catalina Guerra, Rubén Polanco, Ignacio Fuentes, Pedro Marchant, Osvaldo Inostroza, Fernando Gil and Juan A. Fuentes

IJMS, 2025, 26, 10801
DOI: 10.3390/ijms262110801

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Adel Alhowyan, Wael A. Mahdi and Ahmad Obaidullah

Diamond and Related Materials, 2025, 152, 111873
DOI: 10.1016/j.diamond.2024.111873

Synthesis, biological evaluation, and in silico studies of imidazole-linked 1,2,3-triazole heterocycles as antimicrobial agents

Pratibha Periwal, Vikramjeet Singh, Samridhi Thakral, Sonia Rohilla, Meenakshi Bhatia and Vikas Verma

Synthetic Communications, 2026, 56, 109
DOI: 10.1080/00397911.2026.2613310

Exploring Radioiodinated Anastrozole and Epirubicin as AKT1-Targeted Radiopharmaceuticals in Breast Cancer: In Silico Analysis and Potential Therapeutic Effect with Functional Nuclear Imagining Implications

Mazen Abdulrahman Binmujlli

Molecules, 2024, 29, 4203
DOI: 10.3390/molecules29174203

Identification and Absorption–Distribution–Metabolism–Excretion–Toxicity Prediction of Potential MTHFD2 Enzyme Inhibitors from Urtica dioica Ethanolic Leaf Extract

Shifaa O. Alshammari

Processes, 2024, 12, 1177
DOI: 10.3390/pr12061177

Synthesis, biological profile and molecular modeling of 4,7-disubstituted quinoline derivatives incorporating thioamide-substituted piperazine and thiosemicarbazide motifs as prospective antimicrobial agents

Anant R. Patel, Rajnikant N. Ghoghari, Bhavik S. Makwana, Abhishek R. Patel and Kishor H. Chikhalia

Journal of Molecular Structure, 2026, 1365, 146000
DOI: 10.1016/j.molstruc.2026.146000

Synthesis and characterization of substituted 3-((4-methyl-2-oxo-2H-chromen-7-yl)imino)indolin-2-one derivatives as Photosensitizers for solar cell application and their NLO properties

Y. Surendranaik, Talavara Venkatesh, C.C. Vidyasagar and L.S. Manjunatha

Journal of Molecular Structure, 2026, 1350, 143954
DOI: 10.1016/j.molstruc.2025.143954

Liver, breast and colon anticancer, DNA binding and antimigration investigation of mono- and binuclear metal complexes with theoretical studies

Huda M Alamri, Ahlam I. Al-Sulami, Mona Binkadem, Mashael T. Al-Sulami, Samar A. Aly, Safaa S. Hassan, Fatma B Rashidi, Natalia Terenti and Ehab M. Abdalla

Scientific African, 2025, 30, e02991
DOI: 10.1016/j.sciaf.2025.e02991

Theranostic Potential of Copper-64 ATSM Targeting MTHFD2: An In Silico Perspective on Hypoxia-Selective Imaging and Therapy

Abdulsalam Abuelsamen, Maram B. Alhawarri, Mohammad G. Al-Thiabat, Ghaseb N. Makhadmeh, Tariq AlZoubi, Bilal Harieth Alrimawi and Mohammad A. Khaleel

Cell Biochem Biophys, 2025, 83, 3503
DOI: 10.1007/s12013-025-01732-3

Exploring the Anticancer Potential of Furanpydone A: A Computational Study on its Inhibition of MTHFD2 Across Diverse Cancer Cell Lines

Maram B. Alhawarri

Cell Biochem Biophys, 2024, 83, 437
DOI: 10.1007/s12013-024-01474-8

Computational Insight of Oleracone L, Portulacatone B, and Portulacatal from Portulaca oleracea L. as Potential Anticholinesterase Inhibitors for Alzheimer’s

Shifaa O. Alshammari

Processes, 2024, 12, 1456
DOI: 10.3390/pr12071456

Synthesis, characterization and bioactivity of new pyridine-2(H)-one, nicotinonitrile, and furo[2,3-b]pyridine derivatives

Mohammad M. Ibrahim, Mohamad Nurul Azmi, Maram B. Alhawarri, Nik Nur Syazni Nik Mohamed Kamal and Hasan AbuMahmoud

Mol Divers, 2025, 29, 1569
DOI: 10.1007/s11030-024-10934-5

Synergistic anti-inflammatory and anti-tb effects of Au-Pt-Cu nanofluids: experimental and computational insights

Amit Dubey, Manish Kumar, Amer M. Alanazi, Aisha Tufail and Abhay D. Bagul

Future Medicinal Chemistry, 2025, 17, 641
DOI: 10.1080/17568919.2025.2478818

Bioactive profiling and mechanistic insights of the ethanolic extract of Five-Flower Remedy against HT-29 colon cancer cells using LC-MS/MS QTOF and in silico analyses

Piriya Chonsut, Prapaporn Chaniad, Auemphon Mordmuang, Jomkarn Naphatthalung, Pattaravan Maliyam, Ichwan Ridwan Rais and Paratthakorn Sangkaew

Journal of Agriculture and Food Research, 2026, 25, 102595
DOI: 10.1016/j.jafr.2025.102595

Microbial biomolecule-driven identification of next-gen GSK-3β inhibitors for brain disorders

Lamia Islam, Hriddhi Sarker, Md Al Amin, Rahnuma Tabassum, Arpita Nandi, Tarikul Islam, Md Azad Patwary, Fairooz Ibnat, Firoz Ahmed and Noimul Hasan Siddiquee

Computational Biology and Chemistry, 2026, 121, 108860
DOI: 10.1016/j.compbiolchem.2025.108860

Acetamido-bridged 2-substituted benzoxazole and N-ethyl piperazine derivatives: Synthesis, antimicrobial evaluation, molecular modeling, and DFT studies

Meryem Erol, Nagihan Faydali, Muhammed Tilahun Muhammed, Ozlem Temiz Arpaci, Mustafa Arısoy and Gülcan Kuyucuklu

Journal of the Indian Chemical Society, 2026, 103, 102328
DOI: 10.1016/j.jics.2025.102328