Experimental and computational insights into polymorphism in an antimicrobial sulfadrug: discovery of a novel monoclinic form of sulfamerazine

Amani Direm, Cemal Parlak, Brahim El Bali, Mohammed S. M. Abdelbaky and Santiago García-Granda

J IRAN CHEM SOC, 2024, 21, 2799
DOI: 10.1007/s13738-024-03110-x

Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study

Hanna Abbo, Muhammad Ashfaq, Mehran Feizi-Dehnayebi and Salam Titinchi

Struct Chem, 2025, 36, 1855
DOI: 10.1007/s11224-025-02487-6

Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative

Youness El Bakri, Malahat Kurbanova, Atazaz Ahsin, Fidan Gurbanova, Muhammad Ashfaq, Onur Şahin, Muhammad Nawaz Tahir, Aamna Qamar, Hatem A. Abuelizz and Rashad Al-Salahi

Journal of Molecular Structure, 2025, 1321, 139896
DOI: 10.1016/j.molstruc.2024.139896

Supramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies

Tirtha Bhattacharjee, Sourav Nath, Nabajyoti Baildya, Alakesh Das, Surajit Pathak, Elies Molins, Ghodrat Mahmoudi, Akalesh Kumar Verma, Pranab Borah and Suman Adhikari

Inorganic Chemistry Communications, 2024, 167, 112762
DOI: 10.1016/j.inoche.2024.112762

Pyrazolyl-derived zinc(II) and cadmium(II) complexes: Synthesis, spectral characterization, single crystal insights, Hirshfeld surface analysis, and in silico DNA interaction studies

Lakshmi Krishnaa Suresh, Pramod Kumar Maniyampara, Nithya Mohan, M. Simi, K. Gopal, M.R. Prathapachandra Kurup and A. Santhy

Inorganic Chemistry Communications, 2024, 168, 112811
DOI: 10.1016/j.inoche.2024.112811

Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study

Melike Nur Deniz, Muhammad Ashfaq, Seyhan Ozturk, Egor Novikov, Muhammad Nawaz Tahir, Saltanat Arshad Aghayeva, Mohammad Shahidul Islam, Necmi Dege, Tahani Mazyad Almutairi and Suraj N. Mali

J. Comput. Biophys. Chem., 2024, 23, 1325
DOI: 10.1142/S2737416524500455

Design and Characterization of Mixed Ligand Mn (II) Complex With 4‐Iodo‐Pyridine‐2‐Carboxylic Acid for Enhanced Nonlinear Optical Applications: A Theoretical and Experimental Approach

Ömer Tamer, Osman Kurt, Merve Şimşek, Davut Avcı, Necmi Dege and Yusuf Atalay

Applied Organom Chemis, 2025, 39
DOI: 10.1002/aoc.70247

Theoretical investigations, DNA, BSA interactions and cytotoxicity studies of Schiff's base nickel (II) complexes

Deepa Krishnan and Angappan Sheela

Journal of the Indian Chemical Society, 2025, 102, 101859
DOI: 10.1016/j.jics.2025.101859

Synthesis, spectral elucidation and DNA binding studies of cadmium(II) carboxylates with nitrogen donor heteroligands

Laraib Qadeer, Saqib Ali, Ali Haider, Noor Uddin, Khurram Shahzad Munawar, Muhammad Ashfaq, Muhammad Nawaz Tahir and Mahboob ur Rehman

Inorganic Chemistry Communications, 2024, 168, 112894
DOI: 10.1016/j.inoche.2024.112894

Synthesis, crystal structure, supramolecular assembly inspection via hirshfeld surface analysis and computational investigation of the pyrimethamine-based salts

Muhammad Nawaz Tahir, Abida Naseem Malik, Muhammad Ashfaq, Khurram Shahzad Munawar, Zahid Rashid, Onur Şahin and Muhammad Imran

Journal of Molecular Structure, 2025, 1323, 140767
DOI: 10.1016/j.molstruc.2024.140767

Exploring the coordination polymeric behavior of cobalt based on sulfamethizole: Crystal structure, Hirshfeld surface analysis, DFT calculations and biological activities

Mohammed Dawood Alalawy, Urmila H. Patel, Bhupesh S. Bhatt, Ravi A. Dabhi, Rinkesh A. Barot, Syed Mansoor Ali and Rajeh Alotaibi

Journal of Molecular Structure, 2024, 1318, 139222
DOI: 10.1016/j.molstruc.2024.139222

An experimental and theoretical investigation on the structural, spectroscopic (IR and UV–Vis) and static/frequency-dependent nonlinear optical properties for a novel high-spin Mn(II) complex of 3,5-difluoropyridine-2-carboxylic acid

Ömer Tamer, Hatice Vural, Davut Avcı, Merve Şimşek, Alican Gebeş and Yusuf Atalay

Journal of Molecular Structure, 2025, 1337, 142191
DOI: 10.1016/j.molstruc.2025.142191

Synthesis, characterization and biological activity of Pt(II) acesulfame with triphenylphosphine or bipyridine. Crystal structure, Hirshfield and DFT studies of [Pt(ACS)Cl(PPh3)]

Ahmed S. Faihan, Tarek A. Yousef, Ibtehaj F. Alshdoukhi, Muhammad Ashfaq, Ahmed S. Al-Janabi, Reza Behjatmanesh-Ardakani, Muhammad Nawaz Tahir, Subhi A. Al-Jibori, M. Khairy, Mortaga M. Abou-Krisha, Emad M. Masoud and Christoph Wagner

Journal of Molecular Structure, 2025, 1341, 142637
DOI: 10.1016/j.molstruc.2025.142637

A comparative study of X-ray structural analysis, supramolecular investigation by Hirshfeld surface analysis and DFT computations for tricyclic 1,4-benzodiazepines

Malahat Kurbanova, Atazaz Ahsin, Gaya Aliyev, Muhammad Ashfaq, Onur Şahin, Muhammad Nawaz Tahir, Hatem A. Abuelizz, Rashad Al-Salahi and Youness El Bakri

Journal of Molecular Structure, 2025, 1322, 140531
DOI: 10.1016/j.molstruc.2024.140531

Optimum usage of biochar derived from agricultural biomass in removing organic pollutant present in pharmaceutical wastewater

L. Soundari and K. Prasanna

Sustainable Chemistry for the Environment, 2025, 10, 100259
DOI: 10.1016/j.scenv.2025.100259