Unraveling molecular mechanisms of β-glucuronidase inhibition by flavonoids from Centaurea scoparia: integrated in silico and in vitro insights

Maha A. Alwaili, Faris F. Aba Alkhayl, Hassan A. Rudayni, Ahmed A. Allam, Naif G. Altoom, Al Mokhtar Lamsabhi and Emadeldin M. Kamel

New J. Chem., 2024, 48, 14236
DOI: 10.1039/D4NJ02393E

Mechanistic insights into chloramphenicol-mediated inactivation of cytochrome P450 enzymes and their active site mutants

Emadeldin M. Kamel, Ahmed M. Tawfeek, Ashraf A. El-Bassuony and Al Mokhtar Lamsabhi

New J. Chem., 2023, 47, 16429
DOI: 10.1039/D3NJ02991C

Mechanistic insights into the metabolic pathways of vanillin: unraveling cytochrome P450 interaction mechanisms and implications for food safety

Emadeldin M. Kamel, Saleh Maodaa, Esam M. Al-Shaebi and Al Mokhtar Lamsabhi

Org. Biomol. Chem., 2024, 22, 6561
DOI: 10.1039/D4OB00973H

Multi-pronged molecular insights into flavonoid-mediated inhibition of squalene epoxidase: a pathway to novel therapeutics

Emadeldin M. Kamel, Sarah I. Othman, Hassan A. Rudayni, Ahmed A. Allam and Al Mokhtar Lamsabhi

RSC Adv., 2025, 15, 3829
DOI: 10.1039/D4RA09076D

Mechanistic insights into carbonic anhydrase IX inhibition by coumarins from Calendula officinalis: in vitro and in silico approaches

Reem S. Alruhaimi, Emadeldin M. Kamel, Sulaiman M. Alnasser, Mohammed A. Alzoghaibi, Al Mokhtar Lamsabhi and Ayman M. Mahmoud

RSC Adv., 2024, 14, 33602
DOI: 10.1039/D4RA05984K

A theoretical study of molecular reactivity in medicinal chemistry: Antioxidant properties of isoflavonoid Lupinalbin B in its active forms

Ikhlas Khettache, Abdelatif Messaoudi and Serge Antonczak

Journal of the Indian Chemical Society, 2025, 102, 101678
DOI: 10.1016/j.jics.2025.101678

In vitro bioactivities and in silico enzyme interactions of abietatrien-3 β -ol by bio-guided isolation from Nepeta italica subsp. italica

Yaşar İpek, Yunus Başar, Semiha Yenigün, Lütfi Behçet, Tevfik Özen and İbrahim Demirtaş

Journal of Biomolecular Structure and Dynamics, 2024, 1
DOI: 10.1080/07391102.2024.2322626

Unraveling the mechanism of carbonic anhydrase IX inhibition by alkaloids from Ruta chalepensis: A synergistic analysis of in vitro and in silico data

Haifa A. Alqhtani, Sarah I. Othman, Faris F. Aba Alkhayl, Naif G. Altoom, Al Mokhtar Lamsabhi and Emadeldin M. Kamel

Biochemical and Biophysical Research Communications, 2024, 733, 150685
DOI: 10.1016/j.bbrc.2024.150685

Dynamic interactions and inhibitory mechanisms of Artemisia annua terpenoids with carbonic anhydrase IX

Emadeldin M. Kamel, Faris F. Aba Alkhayl, Haifa A. Alqhtani, May Bin-Jumah and Al Mokhtar Lamsabhi

International Journal of Biological Macromolecules, 2024, 282, 136982
DOI: 10.1016/j.ijbiomac.2024.136982

MM/GB(PB)SA integrated with molecular docking and ADMET approach to inhibit the fat-mass-and-obesity-associated protein using bioactive compounds derived from food plants used in traditional Chinese medicine

Manisha Mandal and Shyamapada Mandal

Pharmacological Research - Modern Chinese Medicine, 2024, 11, 100435
DOI: 10.1016/j.prmcm.2024.100435

Glucosinolate-Mediated Inhibition of Carbonic Anhydrase IX: A Study on Turnip (Brassica rapa) and its Potential in Cancer Prevention

Emadeldin M. Kamel, Ahmed A. Allam, Hassan A. Rudayni, Saleh Alkhedhairi, Faris F. Aba Alkhayl, May Bin-Jumah, Doaa A. Abdelrheem and Al Mokhtar Lamsabhi

Food Biophysics, 2025, 20
DOI: 10.1007/s11483-025-09992-5

Phytochemical Analysis and Anti‐dyslipidemia and Antioxidant Activities of Pluchea dioscoridis: In Vitro, In Silico and In Vivo Studies

Wageha S. Sultan, Ayman M. Mahmoud, Shimaa A. Ahmed, Reem S. Alruhaimi, Mohammed A. Alzoghaibi, Ashraf A. El‐Bassuony, Nabil A. Hasona and Emadeldin M. Kamel

Chemistry & Biodiversity, 2024, 21
DOI: 10.1002/cbdv.202400842

Dissecting molecular mechanisms underlying the inhibition of β-glucuronidase by alkaloids from Hibiscus trionum: Integrating in vitro and in silico perspectives

Emadeldin M. Kamel, Faris F.Aba Alkhayl, Haifa A. Alqhtani, May Bin-Jumah, Hassan A. Rudayni and Al Mokhtar Lamsabhi

Computers in Biology and Medicine, 2024, 180, 108969
DOI: 10.1016/j.compbiomed.2024.108969

Deciphering the Molecular Mechanisms of Reactive Metabolite Formation in the Mechanism-Based Inactivation of Cytochrome p450 1B1 by 8-Methoxypsoralen and Assessing the Driving Effect of phe268

Emadeldin M. Kamel, Maha A. Alwaili, Hassan A. Rudayni, Ahmed A. Allam and Al Mokhtar Lamsabhi

Molecules, 2024, 29, 1433
DOI: 10.3390/molecules29071433

Phytochemical inhibitors of squalene epoxidase: Integrated In silico and In vitro mechanistic insights for targeting cholesterol biosynthesis

Emadeldin M. Kamel, Doaa A. Abdelrheem, Bashir Salah and Al Mokhtar Lamsabhi

Archives of Biochemistry and Biophysics, 2025, 768, 110372
DOI: 10.1016/j.abb.2025.110372

Computational design of novel therapeutics targeting Schistosomiasis, a neglected tropical disease

Muhammad Tukur Ibrahim, Saudatu Chinade Ja'afaru, Adamu Uzairu, Anshuman Chandra, Muhammed Sani Sallau and Nagendra Singh

Scientific African, 2024, 25, e02326
DOI: 10.1016/j.sciaf.2024.e02326

Unveiling the Molecular Mechanisms of Squalene Epoxidase Inhibition by Flavonoids from Erythrina speciosa: Integrative Computational and Experimental Insights

Rasha H. Elsayed, Ayman M. Mahmoud, Sayed A. El-Toumy, Sayed A. Ahmed, Bashir Salah, Al Mokhtar Lamsabhi and Emadeldin M. Kamel

Rev. Bras. Farmacogn., 2025, 35, 599
DOI: 10.1007/s43450-025-00649-5

A Comprehensive Review of Free Radicals, Oxidative Stress, and Antioxidants: Overview, Clinical Applications, Global Perspectives, Future Directions, and Mechanisms of Antioxidant Activity of Flavonoid Compounds

Sefren Geiner Tumilaar, Ari Hardianto, Hirofumi Dohi, Dikdik Kurnia and Mahmood Ahmed

Journal of Chemistry, 2024, 2024, 1
DOI: 10.1155/2024/5594386

Bridging in silico and in vitro perspectives to unravel molecular mechanisms underlying the inhibition of β-glucuronidase by coumarins from Hibiscus trionum

Emadeldin M. Kamel, Faris F. Aba Alkhayl, Haifa A. Alqhtani, May Bin-Jumah, Hassan A. Rudayni and Al Mokhtar Lamsabhi

Biophysical Chemistry, 2024, 313, 107304
DOI: 10.1016/j.bpc.2024.107304

Phenolic-based allosteric inhibition of PTP1B: unlocking new therapeutic potential for metabolic disorders

Emadeldin M. Kamel, Ahmed A. Allam, Hassan A. Rudayni, Fahad M. Alshabrmi, Faris F. Aba Alkhayl and Al Mokhtar Lamsabhi

J Comput Aided Mol Des, 2025, 39
DOI: 10.1007/s10822-025-00616-1

Terpenoid-Based Inhibition of SQLE: Mechanistic Computational and Experimental Insights into Targeting Cholesterol Biosynthesis

Emadeldin M. Kamel, Sarah I. Othman, Saleh Alkhedhairi, Faris F. Aba Alkhayl, Ahmed A. Allam and Al Mokhtar Lamsabhi

J. Comput. Biophys. Chem., 2026, 25, 853
DOI: 10.1142/S2737416525500723

Unveiling the tyrosinase inhibitory potential of phenolics from Centaurium spicatum: Bridging in silico and in vitro perspectives

Reem S. Alruhaimi, Ayman M. Mahmoud, Ibrahim Elbagory, Ahmad F. Ahmeda, Ashraf A. El-Bassuony, Al Mokhtar Lamsabhi and Emadeldin M. Kamel

Bioorganic Chemistry, 2024, 147, 107397
DOI: 10.1016/j.bioorg.2024.107397

Protective Effects of Teucrium Polium Leaf Ethanolic Extract Against Nicotine-Induced Nephrotoxicity in Mice

A Alatawi, S Maodaa, S Alarifi, AH Harrath, EM Al-Shaebi, DA Alhomoud, SA Alawwad and JS Ajarem

Physiol Res, 2025, 623
DOI: 10.33549/physiolres.935314

Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview

Yue Wang, Chujie Li, Zhengwen Li, Mohamed Moalin, Gertjan J. M. den Hartog and Ming Zhang

Molecules, 2024, 29, 2627
DOI: 10.3390/molecules29112627

In silico drug repurposing at the cytoplasmic surface of human aquaporin 1

Aled R. Lloyd, Karl Austin-Muttitt, Jonathan G. L. Mullins and Bijay Kumar Behera

PLoS ONE, 2025, 20, e0314151
DOI: 10.1371/journal.pone.0314151

3‐Hydroxy‐3‐Methylglutaryl Coenzyme‐A Inhibitory Activity of Padina pavonia Terpenoids: An Integrated In Vitro and In Silico Exploration

Reem S. Alruhaimi, Emadeldin M. Kamel, Sulaiman M. Alnasser, Al Mokhtar Lamsabhi and Ayman M. Mahmoud

Chemistry & Biodiversity, 2025
DOI: 10.1002/cbdv.202500464

Computation drug design for ACE inhibitor for high blood pressure management and assessment of pharmacokinetics and toxicity of promising compounds isolated from Gymnema sylvestre

Mamoudou Hamadou, Yves Oscar Nganso Ditchou, Peron Bosco Leutcha, Somdutt Mujwar, Martin Alain Mune Mune and Xavier Siwe Noundou

Bioorganic Chemistry, 2025, 164, 108896
DOI: 10.1016/j.bioorg.2025.108896

Multi-pronged approaches to the mechanism-based inactivation of aldose reductase by natural coumarins: molecular insights and experimental validation

Emadeldin M. Kamel, Sarah I. Othman, Faris F. Aba Alkhayl, Fahad M. Alshabrmi, Ahmed A. Allam, Noha A. Ahmed and Al Mokhtar Lamsabhi

3 Biotech, 2025, 15
DOI: 10.1007/s13205-025-04326-1

Mechanistic insights into β-glucuronidase inhibition by isoprenylated flavonoids from Centaurea scoparia: Bridging experimental and computational approaches

Maha A. Alwaili, Faris F. Aba Alkhayl, Hassan A. Rudayni, Ahmed A. Allam, Al Mokhtar Lamsabhi and Emadeldin M. Kamel

Journal of Molecular Structure, 2025, 1322, 140354
DOI: 10.1016/j.molstruc.2024.140354

A potential DNA protector, enzyme inhibitor and in silico studies of daucosterol isolated from six Nepeta species

Semiha Yenigun, Yunus Basar, Yasar Ipek, Mesut Gok, Lutfi Behcet, Tevfik Ozen and Ibrahim Demirtas

Process Biochemistry, 2024, 143, 234
DOI: 10.1016/j.procbio.2024.04.039

Molecular Insights Into β‐Glucuronidase Inhibition by Alhagi Graecorum Flavonoids: A Computational and Experimental Approach

Emadeldin M. Kamel, Saleh Maodaa, Esam M. Al‐Shaebi and Al Mokhtar Lamsabhi

ChemistryOpen, 2025, 14
DOI: 10.1002/open.202400325

Inhibitory Mechanisms of β‐Glucuronidase by Hibiscus syriacus Phenolics: Integrating Computational and Experimental Approaches

Haifa A. Alqhtani, Sarah I. Othman, Faris F. Aba Alkhayl, Naif G. Altoom, Al Mokhtar Lamsabhi and Emadeldin M. Kamel

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202402984

A Multidisciplinary Approach to Targeting PTP1B Inhibition Mechanisms in Metabolic Disorders Using Flavonoids From Scutellaria Salviifolia: An Integrative In Vitro and In Silico Analysis

Emadeldin M. Kamel, Faris F. Aba Alkhayl, May Bin‐Jumah, Naif G. Altoom, Fahad M Alshabrmi and Al Mokhtar Lamsabhi

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202500349

Computationally Guided Structural Modification of Centaureidin: A Novel Approach for Enhancing Antioxidant and Antitumor Activities for Drug Development

Reem S. Alruhaimi, Emadeldin M. Kamel, Sulaiman M. Alnasser, Ibrahim Elbagory, Ayman M. Mahmoud and Al Mokhtar Lamsabhi

Chem Biol Drug Des, 2025, 106
DOI: 10.1111/cbdd.70149

A mechanistic experimental and computational exploration of aldose reductase inhibition by coumarins from Ruta chalepensis

Emadeldin M. Kamel, Doaa A. Abdelrheem, Bashir Salah and Al Mokhtar Lamsabhi

Biochemical and Biophysical Research Communications, 2025, 769, 151946
DOI: 10.1016/j.bbrc.2025.151946

Mechanistic Insights into Polyphenols-mediated Squalene Epoxidase Inhibition: Computational Models and Experimental Validation for Targeting Cholesterol Biosynthesis

Emadeldin M. Kamel, Ahmed A. Allam, Hassan A. Rudayni, Saleh Alkhedhairi, Faris F. Aba Alkhayl, Maha A. Alwaili and Al Mokhtar Lamsabhi

Cell Biochem Biophys, 2025
DOI: 10.1007/s12013-025-01784-5

Mechanistic insights into alkaloid-based inhibition of squalene epoxidase: A combined in silico and experimental approach for targeting cholesterol biosynthesis

Emadeldin M. Kamel, Sarah I. Othman, Faris F. Aba Alkhayl, Hassan A. Rudayni, Ahmed A. Allam and Al Mokhtar Lamsabhi

International Journal of Biological Macromolecules, 2025, 302, 140609
DOI: 10.1016/j.ijbiomac.2025.140609

Density functional theory study of the antioxidant activity of glutathione: Reaction with alloxan and its derivatives

Rita Kakkar, Bharti Badhani and Mamta Bhandari

Computational and Theoretical Chemistry, 2023, 1230, 114374
DOI: 10.1016/j.comptc.2023.114374

Deciphering molecular mechanisms underlying the inhibition of β-glucuronidase by xanthones from Centaurium spicatum

Emadeldin M. Kamel, Haifa A. Alqhtani, May Bin-Jumah, Hassan A. Rudayni, Ashraf A. El-Bassuony and Al Mokhtar Lamsabhi

Bioorganic Chemistry, 2024, 150, 107609
DOI: 10.1016/j.bioorg.2024.107609

Haloxylon salicornicum Phytochemicals Suppress NF‐κB, iNOS and Pro‐Inflammatory Cytokines in Lipopolysaccharide‐Induced Macrophages

Reem S. Alruhaimi, Omnia E Hussein, Sulaiman M. Alnasser, Ibrahim Elbagory, Mohammed A. Alzoghaibi, Emadeldin M. Kamel, Mohamed El Mohtadi and Ayman M. Mahmoud

Chemistry & Biodiversity, 2025, 22
DOI: 10.1002/cbdv.202401623

Effects of electronegativity and functional groups on ESIPT and antioxidant activity of acacetin

Zhongxin Zhang, Reyihanguli Tudi, XinTian Song, Abulimiti Yasen, Jiaqi Li, Xiaoning Wang, Bumaliya Abulimiti and Mei Xiang

Eur. Phys. J. Plus, 2025, 140
DOI: 10.1140/epjp/s13360-025-06723-0

Utilizing molecular geometry, pKa, NMR, and IR data to assess the accuracy of quantum mechanics-derived thermodynamic parameters in evaluating antioxidant activity

Mert Metin and Tomonori Kawano

Results in Chemistry, 2024, 7, 101263
DOI: 10.1016/j.rechem.2023.101263

Integrating Computational Modeling and Experimental Validation to Unveil Tyrosinase Inhibition Mechanisms of Flavonoids from Alhagi graecorum

Reem S. Alruhaimi, Ayman M. Mahmoud, Sulaiman M. Alnasser, Mohammed F. Alotaibi, Ibrahim Elbagory, Ashraf A. El-Bassuony, Al Mokhtar Lamsabhi and Emadeldin M. Kamel

ACS Omega, 2024, 9, 47167
DOI: 10.1021/acsomega.4c07624

Phytochemical Analysis, and Antioxidant and Hepatoprotective Activities of Chamaerops humilis L. Leaves; A Focus on Xanthine Oxidase

Shimaa A. Ahmed, Emadeldin M. Kamel, Ayman M. Mahmoud, Hamdi M. D. Nasr, Hossam M. Hassan, Mohammed M. Alanazi, Mostafa E. Rateb, Walaa G. Hozayen and Sayed A. Ahmed

Chemistry & Biodiversity, 2024, 21
DOI: 10.1002/cbdv.202400865