Spectrophotometric and computational insights into the 2-ethylimidazole–3,5-dinitrobenzoic acid complex: BSA interaction and antimicrobial activity

Farha Naaz, Ishaat M. Khan, Sonam Shakya, Maidul Islam, Nisat Alam, Abdullah Alarifi and Xiang Li

New J. Chem., 2025, 49, 5402
DOI: 10.1039/D5NJ00346F

Investigating the binding of organic charge transfer co-crystals to human serum albumin by experimental and theoretical methods: spectroscopy, molecular docking and DFT/TD-DFT studies

Ishaat M. Khan, Arshi Khan, Sonam Shakya, Mohammad Osama, Maidul Islam, Farha Naaz and Musheer Ahmad

New J. Chem., 2024, 48, 2527
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A peek under the peak: Spectroscopic investigation of potential charge transfer and hydrogen-bonded complexes of doxorubicin with fullerenol nanoparticles

Danica Jović, Branislav Jović and Aleksandar Djordjević

Journal of Molecular Structure, 2024, 1304, 137636
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An insight into the bactericidal and phytochemical properties of leaf extract of Vernonia squarrosa and understanding antibacterial activity by molecular docking

Adwaita Das, Sunanda Burman, Chandan Das, Moitri Bhadra, Sumita Mondal, Pratiti Rakshit, Goutam Chandra and Abhijit Bandhyopadhyay

Pharmacological Research - Modern Chinese Medicine, 2024, 12, 100502
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Usnic Acid Derivatives as Multi‐Target Anti‐Alzheimer's Disease Agents: Design, Synthesis, X‐Ray Single Crystal Structure of Zn(II) Complex and Biological Activities

Lihua Zhao, Bingbing Li and Lin Zheng

Chemistry & Biodiversity, 2025, 22
DOI: 10.1002/cbdv.202401548

Isolation of phytoconstituents from an extract of Murraya paniculata with cytotoxicity and antioxidant activities and in silico evaluation of their potential to bind to aldose reductase (AKR1B1)

Afifa Parvin Shanta, Fatema-Tuz-Zohora, Rumana Mahtarin, Alexander D. MacKerell and Monira Ahsan

Journal of Biomolecular Structure and Dynamics, 2024, 1
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Ultrafast conformation-dependent charge transfer in N, N, N′, N′-tetramethyl-1,3-propanediamine: Effect of flexible carbon skeleton on electron lone pair interactions

Bumaliya Abulimiti, Jiajun Ma, Jie Wei, Huan An, Xiaoning Wang, Jie Yang, Mei Xiang, Jinyou Long, Song Zhang and Bing Zhang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 320, 124628
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Computational Molecular Docking and Simulation-Based Assessment of Anti-Inflammatory Properties of Nyctanthes arbor-tristis Linn Phytochemicals

Varish Ahmad, Mohammad Imran Khan, Qazi Mohammad Sajid Jamal, Faisal A. Alzahrani and Raed Albiheyri

Pharmaceuticals, 2023, 17, 18
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Theoretical Investigation of Nonlinear Optical Properties and Molecular Docking of Carbazoles Derived from Murraya Koenigii

Neha Vishwakarma, Praful S. Patil and Nagaiyan Sekar

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202404228

Synthesis, structure analysis, biological activity evaluation and pharmacological aspects prediction of two newly synthesized compounds: N-methylbenzylammonium bromide and 2-amino-5-ammoniopyridinium dichloride

Sandra Walha, Imen Trabelsi, Naourez Ktari, Hajir Wahbi, Mohamed Hamdi and Houcine Naïli

Journal of Molecular Structure, 2025, 1319, 139601
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Cu(II)-tyrosinase enzyme catalyst mediated synthesis of mosquito larvicidal active pyrazolidine-3,5-dione derivatives with molecular docking studies and their ichthyotoxicity analysis

Velmurugan Loganathan, SurendraKumar Radhakrishnan, Anis Ahamed, Raman Gurusamy, Omar H. Abd-Elkader, Akbar Idhayadhulla and Jorddy Neves Cruz

PLoS ONE, 2024, 19, e0298232
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Formation and characterization of charge transfer complex between alectinib and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Application to development of microwell spectrophotometric method

Reem M. Abuhejail, Awwad A. Radwan, Nourah Z. Alzoman and Ibrahim A. Darwish

Sustainable Chemistry and Pharmacy, 2024, 39, 101524
DOI: 10.1016/j.scp.2024.101524

Electronic, nonlinear optical, UV–vis and NBO analysis of methyl methacrylate for optoelectronic and optical applications: DFT study and impact of conformation

P. Noudem, D. Fouejio, C.D.D. Mveme, F. Tchangnwa Nya and S.S. Zekeng

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 303, 123267
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Spectrophotometric analysis and mechanistic insights investigation of a developed CT complex as colorimetric real-time sensing performance towards Fe2+ in aqueous medium

Arshi Khan, Maidul Islam, Ishaat M. Khan, Sonam Shakya, Farha Naaz and Ruhullah Kamal

Journal of Molecular Structure, 2025, 1321, 139638
DOI: 10.1016/j.molstruc.2024.139638

Exploring the chemical physics in tetraphenylporphyrin-N-methylfulleropyrrolidine supramolecular complex by spectroscopic investigations and quantum chemical calculations

Shiv Sankar Saha, Subrata Nayak, Shalmali Bhattacharya, Suravi Paul, Shrabanti Banerjee and Sumanta Bhattacharya

Chemical Physics, 2024, 582, 112280
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Impact of yohimbine on myoglobin stability: insights from molecular spectroscopic, and computational approaches

Vibeizonuo Rupreo and Jhimli Bhattacharyya

Journal of Biomolecular Structure and Dynamics, 2024, 1
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Molecular insights into anti-Protozoal action of natural compounds against Cryptosporidium parvum : a molecular simulation study

Mohammad Raish, Ajaz Ahmad, Shahnawaz Khan and Mohd Abul Kalam

Journal of Biomolecular Structure and Dynamics, 2025, 43, 2042
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A pyridine modified naphthol hydrazone Schiff base chemosensor for Al3+ via intramolecular charge transfer process

Brian Musikavanhu, Zeping Huang, Quanhong Ma, Yongdi Liang, Zhaoli Xue, Lei Feng and Long Zhao

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 301, 122961
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Theoretical Assignments of Vanadyl(II) Sulfate Complexes of Vitamin C, Vitamin B2, and Vitamin B3 as Potential Inhibitors Against Cytokine as Targets of Immune‐Mediated Inflammatory Diseases

Amnah Mohammed Alsuhaibani, Sonam Shakya and Moamen S. Refat

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202405747

Inquest for the interaction of canonical and non-canonical DNA/RNA bases with ternary based 2D Si 2 BN and doped Si 2 BN for biosensing applications

Akilesh Muralidharan, Mohanapriya Subramani, Divyakaaviri Subramani and Shankar Ramasamy

Journal of Biomolecular Structure and Dynamics, 2024, 42, 12446
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Calculation of the formation enthalpies of charge-transfer complexes with iodine from the binding constants at 298.15 K

Boris N. Solomonov, Mansur B. Khisamiev and Mikhail I. Yagofarov

Journal of Molecular Liquids, 2024, 411, 125690
DOI: 10.1016/j.molliq.2024.125690

Synthesis, spectrophotometric, pharmacology and theoretical investigation of a new electron transfer complex of 8-hydroxyquinoline with oxalic acid in different polar solvents

Syed Khalid Mustafa, Rasha Jame, Meshari M. H. Aljohani, Noha Omer, Ali Hamzah Alessa, Menier Al-Anazi, Fatimah A. Alotaibi, Matiur Sk, Maidul Islam and Sonam Shakya

Journal of Biomolecular Structure and Dynamics, 2024, 42, 13890
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Computational and experimental examinations of new antitumor palladium(II) complex: CT-DNA-/BSA-binding, in-silico prediction, DFT perspective, docking, molecular dynamics simulation and ONIOM

Ashraf Sadat Dorafshan Tabatabai, Effat Dehghanian, Hassan Mansouri-Torshizi and Mehran Feizi-Dehnayebi

Journal of Biomolecular Structure and Dynamics, 2024, 42, 5447
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Assessment of the electrostatic binding of ferrocenylmethyl-nitroaniline derivatives to DNA: A combined experimental and theoretical study

Touhami Lanez, Mehran Feizi-Dehnayebi and Elhafnaoui Lanez

Journal of Molecular Structure, 2024, 1308, 138386
DOI: 10.1016/j.molstruc.2024.138386

Exploring the Biomedical Applications of Biosynthesized Silver Nanoparticles Using Perilla frutescens Flavonoid Extract: Antibacterial, Antioxidant, and Cell Toxicity Properties against Colon Cancer Cells

Tianyu Hou, Yurong Guo, Wanyu Han, Yang Zhou, Vasudeva Reddy Netala, Huizhen Li, He Li and Zhijun Zhang

Molecules, 2023, 28, 6431
DOI: 10.3390/molecules28176431

Design, Synthesis and Biological Evaluation of Multi-Target Anti-Cancer Agent PYR26

Sirong He, Peiting He, Haojing Wu, Yao Feng, Jiejin Situ, Yiling Chen, Junxi Du, Jin Qin, Pengcheng Lv and Kun Chen

IJMS, 2023, 24, 7131
DOI: 10.3390/ijms24087131

Solvent–solute and non-covalent interactions on bis(4-Piperidinonium ethyl ketal) oxalate compound: DFT calculations and in silico drug-target profiling

Mahdi Jemai, Noureddine ISSAOUI, Thierry Roisnel, Aleksandr S. Kazachenko, Omar M. Al-Dossary and Houda Marouani

Journal of Molecular Liquids, 2023, 391, 123261
DOI: 10.1016/j.molliq.2023.123261

Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative

N. Elangovan, P. Pandian, A. Kasthuri, S. Sowrirajan, Natarajan Arumugam, Abdulrahman I. Almansour and Karthikeyan Perumal

Journal of Molecular Structure, 2023, 1294, 136355
DOI: 10.1016/j.molstruc.2023.136355

Comprehensive Study of Ascorbic Acid with Solvent Interactions: Structural, Spectroscopic, and Biological Properties

P. Divya, V. S. Jeba Reeda, A. Amala Jeya Ranchani, R. Shahidha, R. Suja, Saleem Javed, Nazia Siddiqui and Khaled Althubeiti

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202500863