Bench and Byte: Synthesis, DFT, ADMET, and Molecular Docking on a Pair of Antibacterial Schiff Bases Targeting DNA Gyrase Munirah M. Al‐Rooqi, Israa J. Hakeem, Saeed S. Samman, Abdulrahman A. Alsimaree, Mustafa S. Alluhaibi, et al. Chemistryselect, 2026 Schiff bases are privileged azomethine pharmacophores with diverse bioactivity. In this report, two new hydrazine‐derived Schiff bases, L 1 and L 2, were synthesized. The structures were confirmed by experimental approaches involving IR, UV–vis, 1 H, and 1 3 C NMR spectroscopy and showed strong correlation with theoretical computational predictions. Molecular reactivity was explored using DFT (B3LYP/6‐311G(d,p), SMD/water) through frontier orbitals, electrostatic potential, and global reactivity descriptors. Antibacterial evaluation against Escherichia coli , Staphylococcus aureus , and Pseudomonas aeruginosa showed strain‐selective potency: L 1 was most active against S. aureus and E. coli (MIC 4.9 and 6.5 µg/mL), while L 2 displayed moderate activity against P. aeruginosa (MIC 8.4 µg/mL). Ciprofloxacin remained the strongest reference (MIC 0.049–0.521 µg/mL). Docking with DNA gyrase (PDB ID 6F86) indicated favorable binding for L 1 (−6.4 kcal/mol) and L 2 (−6.0 kcal/mol) vs. ciprofloxacin (−7.0 kcal/mol). ADMET predictions supported acceptable drug‐likeness and low toxicity. These results highlight hydrazine‐based Schiff bases as promising leads for antibacterial design against multidrug resistance.
Inorganic and molecular photocatalysts for solar energy conversion: from ligand design to device integration Abdulrahman A. Alsimaree, Saeed S. Samman, Abdulaziz M. Almohyawi, Hatem M. Altass, Jan Mohammad Mir, et al. Reviews in Inorganic Chemistry, 2026 Inorganic and molecular photocatalysts represent two powerful yet historically distinct pathways for solar energy conversion. This review argues that their convergence, guided by rational ligand design, is the key to next-generation device performance. We bridge the gap between robust inorganic semiconductors, such as metal oxides, chalcogenides, and perovskites, and tunable molecular components, including bio-inspired and synthetic ligand systems. The discussion is structured around their integration into key device architectures: Dye-Sensitized Solar Cells (DSSCs), Perovskite Solar Cells (PSCs), and Photoelectrochemical Cells (PECs), where ligands dynamically govern interfacial processes. Beyond fundamental roles, we explore advanced architectural strategies like heterojunction engineering and nanostructuring, which are enhanced by tailored ligands. Critical challenges at the hybrid interface, such as the stability, charge transport trade-off, are analyzed to outline a pragmatic research agenda. Future progress hinges on bio-inspiration, computational material screening, and sustainable design, ultimately advancing toward adaptive, smart interfaces. By framing the journey from ligand design to device integration, this review underscores that the strategic fusion of inorganic and molecular photochemistry is essential for efficient, durable, and scalable solar energy technologies.
Nitric oxide, carbon monoxide, and hydrogen sulfide as biologically important signaling molecules with the significance of their respective donors in ophthalmic diseases Chemistry of Biologically Potent Natural Products and Synthetic Compounds, 2021
A coordinative partnership in tungsten chemistry: N-bound isothiocyanate and a tridentate pyrazolone-Schiff base in a hexacoordinate [WO 2 ] 2+ complex revealed … SS Samman, MM Al-Rooqi, JM Mir, AA Alsimaree, SI Alkubaysi, ... Journal of Computer-Aided Molecular Design 40 (1), 64 , 2026 2026
Hydrogen sulfide in ocular physiology and pathology: molecular Mechanisms, therapeutic Paradoxes, and delivery challenges FA Almalki, RI Alsantali, AR Farghaly, SI Alkubaysi, JM Mir, SA Ahmed Molecular Biology Reports 53 (1), 381 , 2026 2026
A pair of Ru (II)-carbonyl complexes with pyrazoline-hydrazide scaffolds: synthesis, spectroscopy, and probing antioxidant, antimicrobial, and ADME profiles via integrated DFT … PK Vishwakarma, PS Jaget, AM Almohyawi, SS Samman, RC Maurya, ... Results in Chemistry, 103359 , 2026 2026
Isolation and spectroscopic characterization of anticancer phytochemicals from Artemisia laciniata : a combined experimental and theoretical investigation using … NA Dangroo, MA Rather, J Singh, A Khursheed, JM Mir, AH Shalla Natural Product Research 40 (8), 2168-2176 , 2026 2026 Citations: 2
Inorganic and molecular photocatalysts for solar energy conversion: from ligand design to device integration AA Alsimaree, SS Samman, AM Almohyawi, HM Altass, JM Mir, ... Reviews in Inorganic Chemistry , 2026 2026
Therapeutic potential of O4-coordinated copper (II) complexes: a synergy of DFT insights, SOD activity, and enhanced antibacterial action SS Samman, MM Al-Rooqi, PK Vishwakarma, AA Alsimaree, JM Mir, ... Structural Chemistry, 1-15 , 2026 2026 Citations: 2
Correction: Molecular and materials design for efficient solar energy conversion: a review of photochemical technologies AA Alsimaree, SS Samman, AM Almohyawi, HM Altass, JM Mir, ... RSC Advances 16 (30), 27610-27610 , 2026 2026
Molecular and materials design for efficient solar energy conversion: a review of photochemical technologies AA Alsimaree, SS Samman, AM Almohyawi, HM Altass, JM Mir, ... RSC advances 16 (7), 5864-5876 , 2026 2026 Citations: 2
Next-gen thiazole-sulphonamide hybrids as anti-lung cancer agents deciphered through in vitro, DFT, and docking synergy AA Alsimaree, RI Alsantali, MW Khan, EM Hussein, JM Mir, RS Jassas, ... Journal of the Indian Chemical Society, 102202 , 2025 2025 Citations: 2
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al 13 − cluster: a combined density functional theory and global optimization … I Anis, S Majeed, U Bilkees, JM Mir, SA Malik, MA Dar Structural Chemistry 36 (5), 1871-1884 , 2025 2025 Citations: 1
Organic Functional Group Modified Biochar-Based Composites and Their Applications N Singh, FA Itoo, S Kumar, AA Dar, SK Bhat, JM Mir Biochar-based Composites: Preparation, Characterization and Applications, 51 , 2025 2025 Citations: 1
Decoding the Therapeutic Potential of Apigenin as a Nonpeptide PD-1/PD-L1 Immune Checkpoint Inhibitor in Breast Cancer: An Integrated, Multimethod Study … MA Rather, S Rasool, A Khursheed, SSSJ Ahmed, F Bashir, AH Shalla, ... Journal of Chemistry 2025 (1), 5133015 , 2025 2025 Citations: 3
From silico to benchtop: cosmosiin as a PD-1/PDL-1 immune checkpoint inhibitor revealed through DFT, network pharmacology analysis, and molecular docking integrated … RI Alsantali, AM Almohyawi, MA Rather, JM Mir, NA Dangroo, FA Almalki, ... RSC advances 15 (28), 22285-22310 , 2025 2025 Citations: 6
Design and DFT-based optimization of a GO-containing guar gum hydrogel for dye removal RA Rather, JM Mir, MA Bhat, AH Shalla Materials Advances 6 (16), 5648-5666 , 2025 2025 Citations: 4
Design and development of La (iii) driven graphene oxide superabsorbent hydrogel from guar gum and gallic acid for drug delivery applications: experimental and DFT evaluation RA Rather, MA Bhat, N Gull, AH Shalla, JM Mir New Journal of Chemistry 49 (30), 12995-13006 , 2025 2025 Citations: 1
Novel C-3 and C-20 derived analogs of betulinic acid as potent cytotoxic agents: design, synthesis, in vitro and in silico studies NA Dangroo, Z Moussa, MS Alluhaibi, AA Alsimaree, MB Hawsawi, ... RSC advances 15 (19), 15164-15177 , 2025 2025 Citations: 7
Biochemical tale of CO in the vale of eye: a mini review: A Case Report JM Mir, FA Itoo, RC Maurya International Journal of clinical and Medical Case Reports 2 (4) , 2024 2024
Design, synthesis, molecular docking, and in vitro antibacterial evaluation of benzotriazole-based β-amino alcohols and their corresponding 1, 3-oxazolidines N Singh, V Abrol, S Parihar, S Kumar, G Khanum, JM Mir, AA Dar, ... ACS omega 8 (44), 41960-41968 , 2023 2023 Citations: 15
A pair of carbazate derivatives as novel Schiff base ligands: DFT and POM theory supported spectroscopic and biological evaluation SA Majid, JM Mir, MA Bhat, AH Shalla, A Pandey, TB Hadda, ... Journal of Biomolecular Structure and Dynamics 41 (12), 5499-5515 , 2023 2023 Citations: 9
Synthesis and DFT supported spectroscopic characterization of a pyrazolone Schiff base complex of Ru II -NO core JM Mir, RC Maurya Inorganic and Nano-Metal Chemistry 53 (6), 570-578 , 2023 2023 Citations: 3
MOST CITED SCHOLAR PUBLICATIONS
Density Functionalized [RuII(NO)(Salen)(Cl)] Complex: Computational Photodynamics and In Vitro Anticancer Facets PSJRCM Jan Mohammad Mir, N. Jain Photodiagnosis and Photodynamic Therapy 19, 363-374 , 2017 2017 Citations: 51
Pyrone-based Cu (II) complexes, their characterization, DFT based conformational drift from square planar to square pyramidal geometry and biological activities PK VISHWAKARMA, JANM MIR, RAMC MAURYA Journal of Chemical Sciences 128 (4), 511-522 , 2016 2016 Citations: 51
A gentle introduction to gasotransmitters with special reference to nitric oxide: Biological and chemical implications JM Mir, RC Maurya Reviews in Inorganic Chemistry 38 (4), 193-220 , 2018 2018 Citations: 50
Nitric oxide as a therapeutic option for COVID-19 treatment: a concise perspective JM Mir, RC Maurya New Journal of Chemistry 45 (4), 1774-1784 , 2021 2021 Citations: 48
Mixed-ligand cobalt (II) complexes of bioinorganic and medicinal relevance, involving dehydroacetic acid and β-diketones: Their synthesis, hyphenated experimental-DFT, thermal … RC Maurya, BA Malik, JM Mir, PK Vishwakarma, DK Rajak, N Jain Journal of Molecular Structure 1099, 266-285 , 2015 2015 Citations: 45
Nickel (II) complexes of ONS donor Schiff base ligands: synthesis, combined DFT-experimental characterization, redox, thermal, and in vitro biological investigation RC Maurya, BA Malik, JM Mir, PK Vishwakarma, DK Rajak, N Jain Journal of Coordination Chemistry 68 (16), 2902-2922 , 2015 2015 Citations: 41
Enhancement of Schiff base biological efficacy by metal coordination and introduction of metallic compounds as anticovid candidates: a simple overview JM Mir, SA Majid, AH Shalla Reviews in Inorganic Chemistry 41 (4), 199-211 , 2021 2021 Citations: 37
Urinary tract infection fighting potential of newly synthesized ruthenium carbonyl complex of N-dehydroacetic acid-N′-o-vanillin-ethylenediamine JM Mir, N Jain, BA Malik, R Chourasia, PK Vishwakarma, DK Rajak, ... Inorganica Chimica Acta 467, 80-92 , 2017 2017 Citations: 37
Medicinal industrial & environmental relevance of metal nitrosyl complexes: A review RC Maurya, JM Mir Int. J. Sci. Eng. Res 5, 305-320 , 2014 2014 Citations: 34
Oxidovanadium (IV) complexes involving dehydroacetic acid and β-diketones of bioinorganic and medicinal relevance: Their synthesis, characterization, thermal behavior and DFT … RC Maurya, BA Malik, JM Mir, PK Vishwakarma Journal of Molecular Structure 1083, 343-356 , 2015 2015 Citations: 32
Urinary tract anti-infectious potential of DFT-experimental composite analyzed ruthenium nitrosyl complex of N-dehydroacetic acid-thiosemicarbazide JM Mir, N Jain, PS Jaget, W Khan, PK Vishwakarma, DK Rajak, BA Malik, ... Journal of King Saud University-Science 31, 89-100 , 2019 2019 Citations: 31
Nitric oxide functionalized molybdenum (0) pyrazolone Schiff base complexes: thermal and biochemical study JM Mir, RC Maurya RSC advances 8 (61), 35102-35130 , 2018 2018 Citations: 31
Corrosion resistance and thermal behavior of acetylacetonato-oxoperoxomolybdenum (VI) complex of maltol: experimental and DFT studies JM Mir, RC Maurya, PK Vishwakarma Karbala International Journal of Modern Science 3 (4), 212-223 , 2017 2017 Citations: 31
Synthesis, characterization, thermal behavior, and DFT aspects of some oxovanadium(IV) complexes involving ONO-donor sugar Schiff bases JMMAKS R. C. Maurya*, B.A. Malik Journal of coordination chemistry 67 (18), 3084-3106 , 2014 2014 Citations: 30
Physiological and pathophysiological implications of hydrogen sulfide: a persuasion to change the fate of the dangerous molecule JM Mir, RC Maurya Journal of the Chinese Advanced Materials Society 6 (4), 434-458 , 2018 2018 Citations: 29
Experimental and molecular topology-based biological implications of Schiff base complexes: a concise review SAMJMMSPMAHPRAAH Shalla Reviews in inorganic chemistry 39 (2), 113-128 , 2019 2019 Citations: 27
A new Ru(II) carbonyl complex of 2-benzoylpyridine: medicinal and material evaluation at the computational–experimental convergence JM Mir, RC Maurya Journal of the Chinese Advanced Materials Society 6 (2), 156-168 , 2018 2018 Citations: 26
A novel Schiff base complex of brain fuel (sugar) coordinated with intelligence mineral (Zn): Synthesis, conjoint DFT-experimental evaluation and super oxide dismutation NJ Jan Mohammad Mir, R.C. Maurya, D.K. Rajak, Bashir A. Malik, P.S. Jaget Karbala International Journal of Modern Science, 1-12 , 2017 2017 Citations: 26
Nitric oxide-releasing molecules at the interface of inorganic chemistry and biology: a concise overview JM Mir, BA Malik, RC Maurya Reviews in Inorganic Chemistry 39 (2), 91-112 , 2019 2019 Citations: 25
Bacterial sensitivity and SOD behavior of N-pyrone glucosamine Schiff base Fe (III) complex: Conjoint experimental-DFT evaluation JM Mir, DK Rajak, RC Maurya Journal of Coordination Chemistry 70 (18), 3199-3216 , 2017 2017 Citations: 24
