Exploring Medicinal Herbs’ Therapeutic Potential and Molecular Docking Analysis for Compounds as Potential Inhibitors of Human Acetylcholinesterase in Alzheimer’s Disease Treatment
Abstract
:1. Introduction
2. Medicinal Herbs against Alzheimer’s
2.1. Rosa damascena Herrm.
2.2. Picrasma quassioides (D.Don) Benn.
2.3. Actinidia arguta (Siebold & Zucc.) Planch. ex Miq.
2.4. Alpinia galanga (L.)
2.5. Piper nigrum L.
2.6. Rheum ribes L.
2.7. Markhamia tomentosa (Benth.) K. Schum. ex Engl.
2.8. Cassia obtusifolia L.
3. Phytochemicals against Alzheimer’s Disease
3.1. Curcumin
3.2. Gedunin
3.3. Quercetin
3.4. Resveratrol
3.5. Nobiletin
3.6. Fisetin
3.7. Berberine
4. Materials and Methods
4.1. Protein Preparation
4.2. Ligand Preparation
4.3. Molecular Docking
4.4. ADME Studies
5. Results and Discussion
5.1. Molecular Docking Results
5.2. Results of ADME Analysis
6. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Compound | Binding Affinity (Kcal/mol) | Interaction Site |
---|---|---|
Donepezil | −8.6 | Tyr 70, Tyr 121, Trp 279, Phe 330, Tyr 334 |
Curcumin | −7.5 | Tyr 121, Trp 279, Leu 282, Phe 288, Arg 289, Tyr 334 |
Gedunin | −8.7 | Asn 230, Pro 232, His 398, Pro 403, His 406 |
Quercetin | −7.5 | Asn 230, Pro 232, Leu 305, Pro 403, Asn 525 |
Resveratrol | −7.0 | Asp 72, Trp 279, Tyr 334 |
Nobiletin | −6.9 | Asn 230, Pro 232, Ser 235, Ile 296, Leu 305, His 362, His 398, Pro 403, His 406, Asn 525 |
Fisetin | −8.2 | Tyr 121, Trp 279, Leu 282, Ser 286, Ser 291, Phe 330 |
Berberine | −7.7 | Pro 232, Ser 235, Ile 296, Leu 305, His 398, Pro 403 |
S/N | Compounds | Molecular Weight | HBA | HBD | MLogP | Lipinski’s Violations | Rotatable Bonds | TPSA | Veber’s Violation | WLogP | BBB Permeation |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | Curcumin | 368.38 | 6 | 2 | 1.47 | 0 | 8 | 93.06 | 0 | 3.15 | No |
2 | Gedunin | 482.57 | 7 | 0 | 2.56 | 0 | 3 | 95.34 | 0 | 4.24 | No |
3 | Quercetin | 302.24 | 7 | 5 | −0.56 | 0 | 1 | 131.36 | 0 | 1.99 | No |
4 | Resveratrol | 228.24 | 3 | 3 | 2.26 | 0 | 2 | 60.69 | 0 | 2.76 | Yes |
5 | Nobiletin | 402.39 | 8 | 0 | 0.34 | 0 | 7 | 85.59 | 0 | 3.51 | No |
6 | Fisetin | 286.24 | 6 | 4 | −0.03 | 0 | 1 | 111.13 | 0 | 2.28 | No |
7 | Berberine | 336.36 | 4 | 0 | 2.19 | 0 | 2 | 40.80 | 0 | 3.10 | Yes |
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Farihi, A.; Bouhrim, M.; Chigr, F.; Elbouzidi, A.; Bencheikh, N.; Zrouri, H.; Nasr, F.A.; Parvez, M.K.; Alahdab, A.; Ahami, A.O.T. Exploring Medicinal Herbs’ Therapeutic Potential and Molecular Docking Analysis for Compounds as Potential Inhibitors of Human Acetylcholinesterase in Alzheimer’s Disease Treatment. Medicina 2023, 59, 1812. https://doi.org/10.3390/medicina59101812
Farihi A, Bouhrim M, Chigr F, Elbouzidi A, Bencheikh N, Zrouri H, Nasr FA, Parvez MK, Alahdab A, Ahami AOT. Exploring Medicinal Herbs’ Therapeutic Potential and Molecular Docking Analysis for Compounds as Potential Inhibitors of Human Acetylcholinesterase in Alzheimer’s Disease Treatment. Medicina. 2023; 59(10):1812. https://doi.org/10.3390/medicina59101812
Chicago/Turabian StyleFarihi, Ayoub, Mohamed Bouhrim, Fatiha Chigr, Amine Elbouzidi, Noureddine Bencheikh, Hassan Zrouri, Fahd A. Nasr, Mohammad Khalid Parvez, Ahmad Alahdab, and Ahmed Omar Touhami Ahami. 2023. "Exploring Medicinal Herbs’ Therapeutic Potential and Molecular Docking Analysis for Compounds as Potential Inhibitors of Human Acetylcholinesterase in Alzheimer’s Disease Treatment" Medicina 59, no. 10: 1812. https://doi.org/10.3390/medicina59101812