Assessment of the potential impact of graphene oxide on the properties and conduction mechanisms of indium(III) sulfide A. Timoumi, M. Saadi, N. Bouguila, Abdulrahman A. Alsimaree, Y. Raviprakash, Hatem M. Altass, Ziad Moussa, Rabab S. Jassas, Alaa S. Abd-El-Aziz, Saleh A. Ahmed Discover Materials, 2026 Abstract Graphene oxide (GO) and indium sulfide (In2S3) were combined to form pressed pellets. GO content in In2S3 was taken with a ratio of 0, 5, 3 and 4% by weight. Samples were analyzed using X-ray diffraction (XRD), transmission electron microscopy (TEM) and impedance spectroscopy (IS). XRD results confirmed the polycrystalline nature and β-phase (tetragonal) structure with systematic shift toward lower angles and crystallite size about 30.47 nm. TEM images revealed a uniform dispersion of GO within the In₂S₃ matrix, resulting in reduced particle size (≈ 150 nm) and minimal agglomeration. The conductivity followed a thermally activated process, with an activation energy of 260 meV. Dielectric relaxation analysis using complex modulus revealed a distinct activation energy of 328 meV. This study indicates that the charge carrier in the sample governed both the electrical conduction and relaxation phenomena due to the activation energy and relaxation time values for both time and frequency ranges. Interestingly, the sample showed a transition from semiconductor to metal observed at high frequencies and increasing temperatures. These results suggest that GO-In₂S₃ composites can be engineered for use in advanced energy storage systems such as supercapacitors and batteries, or as buffer layers in environmentally friendly photovoltaic devices.
A pair of Ru(II)-carbonyl complexes with pyrazoline-hydrazide scaffolds: synthesis, spectroscopy, and probing antioxidant, antimicrobial, and ADME profiles via integrated DFT studies Pradeep K. Vishwakarma, Pushpendra S. Jaget, Abdulaziz M. Almohyawi, Saeed S. Samman, Ram C. Maurya, Sutapa Roy, Abdulrahman A. Alsimaree, Sultan I. Alkubaysi, Saleh A. Ahmed, Jan Mohammad Mir Results in Chemistry, 2026 In this manuscript, the synthesis, characterization, antioxidant and antimicrobial, and ADME-integrated DFT studies of two Ruthenium(II) carbonyl complexes are reported. The complexation with Schiff base ligands, N -(4-formyl-3-methyl-1-phenyl-5-pyrazolone)-salicylic acid hydrazide ( H 3 L 1 ) and N -(4-formyl-3-methyl-1-phenyl-5-pyrazolone)-benzoic acid hydrazide ( H 2 L 2 ), is structurally characterized based on elemental composition analysis, IR, and 1 H{ 13 C}-NMR spectral data. The compounds trans- [Ru(CO)(PPh 3 ) 2 (HL 1 )] 1 and trans- [Ru(CO)(PPh 3 ) 2 (L 2 )] 2 were obtained by the treatment of [RuHCl(CO)(PPh 3 ) 3 ] and ( H 3 L 1 ) or ( H 2 L 2 ) in aqueous ethanol medium. These compounds were characterized using spectral (FT-IR, 1 H NMR, UV/Vis, and ESI-MS) and various physicochemical techniques. The electrochemistry of the studied compounds was studied using cyclic voltammetry. Moreover, the theoretical studies viz. , geometry optimization, vibrational, NMR, and UV/Vis. based on TD-DFT results were simulated for comparison with the experimental data. The electronic surface analysis and NLO properties were also carried out by the DFT approach through B3LYP/LANL2DZ specified Ru and B3LYP/6-311 g(d,p) for all other atoms. The compounds were tested experimentally as well as theoretically for several biological applications involving antioxidant and antibacterial investigations . Finally, the results were compared with the in silico ADME, speculating the potential biological relevance of the selected compounds. • New strategies of synthesizing derivatives of pyrazolone derivatives. • This study highlights the potential of the compounds as anticancer agents through antioxidant testing. • New insights into the solubility enhancement through modification in functional groups. • DFT evaluation. • DNA interactions. • ADMET supported the in vitro results • These findings suggest medicinal efficacy and a possible clinical study for further application purposes.
Microwave/Ultrasound-Assisted Synthesis of an Fe(III) Coordination Polymer Derived From an Oxazolone Linker for Adsorptive Removal of 2,4,5-Trichlorophenoxyacetic Acid Abdulrahman A. Alsimaree, Saeed S. Samman, Asmaa M. Fahim, Saleh A. Ahmed, El‐Hady Rafat, Sameh A. Rizk, Mohamed Abdel‐Megid Chemistryselect, 2026 A novel Fe (III) coordination polymer, was synthesized rapidly via a microwave/ultrasonication method utilizing the organic linker O‐HetCur‐CO and characterized using FT‐IR, powder x‐ray diffraction (PXRD), scanning electron microscopy (SEM)/EDX, x‐ray photoelectron spectroscopy (XPS), TGA, and density functional theory (DFT) computations. The linker and polymer were produced with yields of > 70%. The reaction to form the polymer took place in approximately 5 min at 70°C. Structural characterization methods confirm that coordination has occurred between Fe and the linker (stronger than expected). TGA results indicate that the Fe‐(O‐HetCur‐CO) coordination polymer (FeCP) is stable to ∼340°C. EDX data (weight percentages) show that the final polymer composition consists of C (72.50%), N (9.64%), O (12.75%), and Fe (5.11%). DFT calculations show that coordination with Fe significantly alters electronic properties of the linker: Band gap changes from 2.1410 to 3.9002 eV; the dipole moment changes from 5.5337 to 8.4542 D. Thus, the Fe coordination increases the polarity and structural stability of the final polymer. FeCP adsorption studies of 2,4,5‐T showed rapid uptake to equilibrium within 60 min at concentrations ranging from 10 to 50 ppm. The Langmuir isotherm model produced an excellent fit of equilibrium data ( R 2 = 0.9999) with a maximum adsorption capacity of 54.9 mg g − 1 , K L = 0.1689 L mg − 1 and R L = 0.10 indicating a highly favorable monolayer adsorption process; whereas, the Freundlich model yielded K F = 1.175, n = 0.361 and R 2 = 0.9219 revealing that the surface is heterogeneous but with a dominant chemical adsorption phenomenon. Adsorption studies theoretically validated the experimental results in that FeCP/2,4,5‐T adducts displayed a significant reduction in their band gap (1.9100 eV), an increase in dipole moment (11.43 D), and an electrophilicity index (41.2571 eV). All indicative of strong interfacial electron coupling and donor/acceptor interaction. Also of note, FeCP maintained satisfactory adsorption efficiency after five consecutive adsorption cycles, indicating its great promise for herbicide remediation from pollutant‐laden water.
Cellular and molecular aspects of drug resistance in cancers Rahaman Shaik, M. Shaheer Malik, Sreevani Basavaraju, Jihan Qurban, Fatimah M. M. Al-Subhi, Sathvika Badampudi, Jagruthi Peddapaka, Azeeza Shaik, Ahmad Abd-El-Aziz, Ziad Moussa, Saleh A. Ahmed Daru Journal of Pharmaceutical Sciences, 2025
Advancement of chitin and chitosan as promising biomaterials Munirah M. Al-Rooqi, M. Masudul Hassan, Ziad Moussa, Rami J. Obaid, Nahid Hasan Suman, Manfred H. Wagner, Sameer S.A. Natto, Saleh A. Ahmed Journal of Saudi Chemical Society, 2022
Development of a smart active respirator for comfortable and hygienic breathing Neha Bhattacharyya, Soumendra Singh, Ria Ghosh, Amrita Banerjee, Aniruddha Adhikari, Animesh Halder, Mahasweta Goswami, Arpita Chattopadhyay, Pulak Mondal, Sameer S. A. Natto, Saleh A. Ahmed, Asim Kumar Mallick, Samir Kumar Pal Physics of Fluids, 2022
DDQ as a versatile and easily recyclable oxidant: a systematic review Meshari A. Alsharif, Qandeel Alam Raja, Nida Abdul Majeed, Rabab. S. Jassas, Abdulrahman A. Alsimaree, Amina Sadiq, Nafeesa Naeem, Ehsan Ullah Mughal, Reem I. Alsantali, Ziad Moussa, Saleh A. Ahmed Rsc Advances, 2021
Synthesis of some new pyrimidine selanyl derivatives Refaah A. Alshahrani, Adil A. Gobouri, Naif A. Alshanbari, Saleh A. Ahmed, Shams H. Abdel-Hafez Phosphorus Sulfur and Silicon and the Related Elements, 2018
Fluorenones formation via effective chromium(VI) oxidationin perchlorate solutions: Kinetic and mechanistic features Journal of Materials and Environmental Science, 2017
Fluorenone hydrazone derivatives as efficient inhibitors of acidic and pitting corrosion of carbon steel Journal of Materials and Environmental Science, 2016
Electrochemical studies of new pyridazinium-based ionic liquid and its determination in different detergents Journal of Materials and Environmental Science, 2011
Spectral studies of highly optically transparent polyblends of poly (o-toluidine) doped with salicylidene-o-aminophenol Scientific Research and Essays, 2008
New metal complexes of semicarbazones derived from para phenylene diamine of NOO/or NO donor sites and their antimicrobial screening Egyptian Journal of Chemistry, 2008
