In silico molecular modeling and in vitro biological screening of novel benzimidazole-based piperazine derivatives as potential acetylcholinesterase and butyrylcholinesterase inhibitors
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Haseena Naz
,
Rafaqat Hussain
,
Shoaib Khan
,
Wajid Rehman
Abstract
New series of benzimidazole incorporating piperazine moieties in single molecular framework has been reported. The structures of the synthesized derivatives were assigned by 1H-NMR, 13C-NMR, and HR-MS techniques. The hybrid derivatives were evaluated for their acetylcholinesterase and butyrylcholinesterase inhibition effect. All the synthesized analogs showed good to moderate inhibitory effect ranging from IC50 value 0.20 ± 0.01 µM to 0.50 ± 0.10 µM for acetylcholinesterase and from IC50 value 0.25 ± 0.01 µM to 0.70 ± 0.10 µM for butyrylcholinesterase except one that showed least potency with IC50 value 1.05 ± 0.1 µM and 1.20 ± 0.1 µM. The differences in inhibitory potential of synthesized compounds were due to the nature and position of substitution attached to the main ring. Additionally, molecular docking study was carried out for most active in order to explore the binding interactions established by ligand (active compounds) with the active residues of targeted AChE & BuChE enzyme.
Acknowledgments
The authors extend greatly acknowledge and express their gratitude to the Researchers Supporting Project number (RSP2024R462), King Saud University, Riyadh, Saudi Arabia.
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Research ethics: The conducted research is not related to either human or animal use.
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Author contributions: Haseena Naz: writing – original draft. Fazal Rahim & Wajid Rehman: supervision. Rafaqat Hussain: writing – review and editing. Yousaf Khan: methodology and investigation. Shoaib Khan: visualization and software. Tariq Aziz: formal analysis. Metab Alharbi: writing – review and editing.
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Competing interests: The authors declare no conflict of interest.
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Research funding: The research was financially supported by Researchers Supporting Project number (RSP2024R462), King Saud University, Riyadh, Saudi Arabia.
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Data availability: The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.
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© 2024 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Review Articles
- Advancing psoriasis drug delivery through topical liposomes
- Hepatoprotective activity of medicinal plants, their phytochemistry, and safety concerns: a systematic review
- Research Articles
- Phytochemical profile and antioxidant capacity of the endemic species Bellevalia sasonii Fidan
- In silico molecular modeling and in vitro biological screening of novel benzimidazole-based piperazine derivatives as potential acetylcholinesterase and butyrylcholinesterase inhibitors
- Coenzyme Q10 supplementation affects cellular ionic balance: relevance to aging
- Revolutionizing the probiotic functionality, biochemical activity, antibiotic resistance and specialty genes of Pediococcus acidilactici BCB1H via in-vitro and in-silico approaches
- Synthesis of modified Schiff base appended 1,2,4-triazole hybrids scaffolds: elucidating the in vitro and in silico α-amylase and α-glucosidase inhibitors potential
- Redefining a new frontier in alkaptonuria therapy with AI-driven drug candidate design via in-silico innovation
Artikel in diesem Heft
- Frontmatter
- Review Articles
- Advancing psoriasis drug delivery through topical liposomes
- Hepatoprotective activity of medicinal plants, their phytochemistry, and safety concerns: a systematic review
- Research Articles
- Phytochemical profile and antioxidant capacity of the endemic species Bellevalia sasonii Fidan
- In silico molecular modeling and in vitro biological screening of novel benzimidazole-based piperazine derivatives as potential acetylcholinesterase and butyrylcholinesterase inhibitors
- Coenzyme Q10 supplementation affects cellular ionic balance: relevance to aging
- Revolutionizing the probiotic functionality, biochemical activity, antibiotic resistance and specialty genes of Pediococcus acidilactici BCB1H via in-vitro and in-silico approaches
- Synthesis of modified Schiff base appended 1,2,4-triazole hybrids scaffolds: elucidating the in vitro and in silico α-amylase and α-glucosidase inhibitors potential
- Redefining a new frontier in alkaptonuria therapy with AI-driven drug candidate design via in-silico innovation
