Exploration of Neuroscience

Table 2. Physicochemical and medicinal chemistry properties.

S/N	PubChem ID	MW	nHA	nHD	TPSA	LogP	SA score
1	26970	114.1	1	0	12.53	2.34987	2.979
2	538757	144.04	4	2	66.76	–0.52385	3.896
3	119838	144.04	4	2	66.76	–0.73039	3.861
4	569521	351.16	4	0	46.61	3.33484	2.964
5	5362893	126.1	1	0	17.07	2.051006	2.787
6	332	150.07	2	1	29.46	2.052078	1.931
7	137829	128.12	1	1	20.23	2.028364	2.47
8	26396	170.13	2	1	29.46	1.290629	3.978
9	536968	126.1	1	0	17.07	2.065607	3.519
10	573554	260.1	4	1	55.76	2.364306	3.579
11	8973	194.08	6	4	107.22	–1.25017	4.082
12	5364432	296.27	2	0	26.3	7.346255	2.068
13	5364412	280.28	1	1	20.23	6.801909	3.015
14	29775	144.15	1	1	20.23	2.698027	2.854
15	31260	88.09	1	1	20.23	1.279429	2.157
16	68165	132.12	2	0	18.46	1.842801	2.24
17	7884	130.1	2	0	26.3	0.932836	2.742
18	538762	190.08	5	1	72.83	0.202298	2.825
19	14818495	128.08	2	0	18.46	1.462201	4.538
20	102967	116.08	2	0	18.46	1.037459	3.863
21	18632	72.06	1	0	12.53	0.628328	2.918
22	536113	116.05	3	0	35.53	0.578609	3.867
23	243	122.04	2	1	37.3	1.844459	1.055
24	569842	382.12	8	2	110.8	1.827167	2.605
25	10866899	178.06	3	0	43.37	2.264092	2.452
26	519408	126.1	1	0	17.07	2.150579	2.768
27	237332	126.03	3	1	50.44	0.405887	2.491
28	5364923	126.1	1	0	17.07	2.258636	2.892
29	555485	136.05	2	0	18.46	0.460053	5.415
30	69275	153.04	4	1	63.37	1.270888	1.607
31	8390	152.06	4	2	69.16	1.940868	1.904
32	542280	174.09	4	1	55.76	0.288044	3.066
33	542173	242.19	3	0	35.53	3.894312	2.124
34	542172	128.12	1	1	20.23	2.170569	2.743
35	547752	212.14	3	1	46.53	1.96621	3.283
36	547974	212.14	3	1	46.53	2.087811	3.694
37	10975	154.14	1	1	20.23	1.949876	3.077
38	361986	138.1	1	1	20.23	1.809238	5.008
39	7989	98.07	1	0	17.07	1.057635	2.383
40	564977	122.13	0	0	0	1.758498	4.799
41	418	112.05	2	2	40.46	-0.32717	3.914
42	533436	150.07	2	0	29.6	0.527088	5.043
43	12174	122.04	2	0	30.21	1.204182	2.648
44	247323	194.08	6	4	99.38	–2.11184	3.751
45	143402	194.08	6	4	99.38	–1.83698	3.903
46	70151778	194.08	6	4	99.38	–1.59605	3.903
47	5364425	296.27	2	0	26.3	7.284222	2.068
48	637517	282.26	2	1	37.3	6.638892	2.033
49	5364507	296.27	2	0	26.3	7.252152	2.117
50	5364506	296.27	2	0	26.3	7.383196	2.092
51	5364471	210.2	1	0	17.07	4.971615	2.307
52	5364495	238.23	1	0	17.07	5.809891	2.275
53	5364497	266.26	1	0	17.07	6.728405	2.264
54	5364465	210.2	1	1	20.23	4.323136	2.536

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Supplementary materials

The supplementary tables for this article are available at: https://www.explorationpub.com/uploads/Article/file/1006152_sup_1.pdf. Other supplementary material for this article is available at: https://www.explorationpub.com/uploads/Article/file/1006152_sup_2.pdf.

Declarations

Author contributions

MNM: Conceptualization, Methodology, Writing—original draft, Writing—review & editing, Formal analysis. NIA: Investigation, Writing—original draft, Writing—review & editing. OMA: Investigation, Writing—original draft, Writing—review & editing. OHA: Investigation, Writing—original draft, Writing—review & editing. ATO: Investigation, Writing—original draft, Writing—review & editing. YAA: Investigation, Writing—original draft, Writing—review & editing. AOR: Writing—review & editing. MFO: Investigation, Writing—original draft, Writing—review & editing. OOA: Conceptualization, Writing—review & editing, Supervision, Project administration. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

The datasets (the associated disease genes and the compound targets) used for this study can be found in GeneCard, SwissTargetPrediction, and Superpred.

Funding

This research received no external funding.

Copyright

Publisher’s note

Open Exploration maintains a neutral stance on jurisdictional claims in published institutional affiliations and maps. All opinions expressed in this article are the personal views of the author(s) and do not represent the stance of the editorial team or the publisher.

References

Dickson DW. Launch of american journal of neurodegenerative disease. Am j neurodegener dis. 2012;1:i–ii. [PubMed] [PMC]

Nakajima A, Ohizumi Y. Potential Benefits of Nobiletin, A Citrus Flavonoid, against Alzheimer’s Disease and Parkinson’s Disease. Int J Mol Sci. 2019;20:3380. [DOI] [PubMed] [PMC]

Lane CA, Hardy J, Schott JM. Alzheimer’s disease. Eur J Neurol. 2018;25:59–70. [DOI] [PubMed]

Kalia LV, Lang AE. Parkinson’s disease. Lancet. 2015;386:896–912. [DOI] [PubMed]

DeTure MA, Dickson DW. The neuropathological diagnosis of Alzheimer’s disease. Mol Neurodegener. 2019;14:32. [DOI] [PubMed] [PMC]

Picca A, Calvani R, Coelho-Junior HJ, Landi F, Bernabei R, Marzetti E. Mitochondrial Dysfunction, Oxidative Stress, and Neuroinflammation: Intertwined Roads to Neurodegeneration. Antioxidants. 2020;9:647. [DOI] [PubMed] [PMC]

Röhl C, Armbrust E, Herbst E, Jess A, Gülden M, Maser E, et al. Mechanisms Involved in the Modulation of Astroglial Resistance to Oxidative Stress Induced by Activated Microglia: Antioxidative Systems, Peroxide Elimination, Radical Generation, Lipid Peroxidation. Neurotox Res. 2010;17:317–31. [DOI] [PubMed]

Singh S, Swarnkar S, Goswami P, Nath C. Astrocytes and Microglia: Responses to Neuropathological Conditions. Int J Neurosci. 2011;121:589–97. [DOI] [PubMed]

Higgins GC, Beart PM, Shin YS, Chen MJ, Cheung NS, Nagley P. Oxidative Stress: Emerging Mitochondrial and Cellular Themes and Variations in Neuronal Injury. J Alzheimer’s Dis. 2010;20:S453–73. [DOI] [PubMed]

10.

Luthra R, Roy A. Role of Medicinal Plants against Neurodegenerative Diseases. Curr Pharm Biotechnol. 2022;23:123–39. [DOI] [PubMed]

11.

Venkatesan R, Ji E, Kim SY. Phytochemicals That Regulate Neurodegenerative Disease by Targeting Neurotrophins: A Comprehensive Review. BioMed Res Int. 2015;2015:814068. [DOI] [PubMed] [PMC]

12.

Gade J, Sivaraj K. Evaluation of Phyllanthus amarus herb for its hepatic effects. J Drug Deliv Ther. 2019;9:249–51. [DOI]

13.

M PE. Herbal drug treatment for liver disorders: therapeutic potential of Phyllanthus amarus. Int J Indig Herbs Drugs. 2026;11:7–13. [DOI]

14.

Onyeukwu OB, Njideaka OT, Dibie DC. The antioxidant and phytochemical analysis of methanol extract of Phyllanthus amarus. FUDMA J OF SCI. 2024;8:295–9. [DOI]

15.

Gbayisomore TJ, Alex GS, Iteire KA, Adedotun OA. Medicinal plants commonly used in Africa with neuroprotective potential in Alzheimer’s disease: Mechanisms and translational relevance. Adv Neurol. 2025;0:025190050. [DOI]

16.

Gautam G. Network Pharmacology-Based Validation of Traditional Therapeutic Claim of Momordica Charantiain Alleviating Diabetic Nephropathy. J CAM Res Prog. 2022;1:e1. [DOI]

17.

Tay ELE, Leong H, Cheng K. Network Pharmacology and Molecular Docking Elucidate Key Targets and Multi-Pathway Modulation in the Antidiabetic Action of Momordica charantia L. J Bioprocess Biomass Technol. 2025;4:43–9. [DOI]

18.

Rivera RG Jr, Regidor PJS, Ruamero EC, Delos Santos CDR, Gomez CB, Allanigue EJV, et al. Applying Network Pharmacology and Molecular Docking in the Screening for Molecular Mechanisms of Ampalaya (Momordica charantia L.) and Banaba (Lagerstroemia speciosa L.) against Type 2 Diabetes Mellitus. Acta Med Philipp. 2023;58:108–24. [DOI] [PubMed] [PMC]

19.

Argueti-Ostrovsky S, Alfahel L, Kahn J, Israelson A. All Roads Lead to Rome: Different Molecular Players Converge to Common Toxic Pathways in Neurodegeneration. Cells. 2021;10:2438. [DOI] [PubMed] [PMC]

20.

Ganguly G, Chakrabarti S, Chatterjee U, Saso L. Proteinopathy, oxidative stress and mitochondrial dysfunction: cross talk in Alzheimer's disease and Parkinson's disease. Drug Des Dev Ther. 2017;11:797–810. [DOI] [PubMed] [PMC]

21.

Ismail EN, Jantan I, Vidyadaran S, Jamal JA, Azmi N. Phyllanthus amarus prevents LPS-mediated BV2 microglial activation via MyD88 and NF-κB signaling pathways. BMC Complement Med Ther. 2020;20:202. [DOI] [PubMed] [PMC]

22.

Dong X. Current Strategies for Brain Drug Delivery. Theranostics. 2018;8:1481–93. [DOI] [PubMed] [PMC]

23.

Liu X, Chen C, Smith BJ. Progress in Brain Penetration Evaluation in Drug Discovery and Development. J Pharmacol Exp Ther. 2008;325:349–56. [DOI] [PubMed]

24.

Blossom V, Ullal SD, D’Souza MM, Ranade AV, Kumar NA, Rai R. Implicating neuroinflammation in hippocampus, prefrontal cortex and amygdala with cognitive deficit: a narrative review. 3 Biotech. 2025;15:320. [DOI] [PubMed] [PMC]

25.

Soofi A, Taghizadeh M, Tabatabaei SM, Rezaei Tavirani M, Shakib H, Namaki S, et al. Centrality Analysis of Protein-Protein Interaction Networks and Molecular Docking Prioritize Potential Drug-Targets in Type 1 Diabetes. Iran J Pharm Res. 2020;19:121–34. [DOI] [PubMed] [PMC]

26.

Dharshini LCP, Sakthivel KM, Rex KGR, Rasmi RR. Targeting the redox neuroinflammatory nexus: insights into Alzheimer’s and Parkinson’s diseases. Inflammopharmacology. 2025;33:3885–95. [DOI] [PubMed]

27.

Scarian E, Viola C, Dragoni F, Di Gerlando R, Rizzo B, Diamanti L, et al. New Insights into Oxidative Stress and Inflammatory Response in Neurodegenerative Diseases. Int J Mol Sci. 2024;25:2698. [DOI] [PubMed] [PMC]

28.

Akanji MA, Rotimi DE, Elebiyo TC, Awakan OJ, Adeyemi OS. Redox Homeostasis and Prospects for Therapeutic Targeting in Neurodegenerative Disorders. Oxid Med Cell Longev. 2021;2021:9971885. [DOI] [PubMed] [PMC]

29.

Akhtar A, Sah SP. Insulin signaling pathway and related molecules: Role in neurodegeneration and Alzheimer’s disease. Neurochem Int. 2020;135:104707. [DOI] [PubMed]

30.

Tong B, Ba Y, Li Z, Yang C, Su K, Qi H, et al. Targeting dysregulated lipid metabolism for the treatment of Alzheimer's disease and Parkinson's disease: Current advancements and future prospects. Neurobiol Dis. 2024;196:106505. [DOI] [PubMed]

31.

Brini M, Calì T, Ottolini D, Carafoli E. Neuronal calcium signaling: function and dysfunction. Cell Mol Life Sci. 2014;71:2787–814. [DOI] [PubMed] [PMC]

32.

Panda SP, Kesharwani A, Datta S, Prasanth DSNBK, Panda SK, Guru A. JAK2/STAT3 as a new potential target to manage neurodegenerative diseases: An interactive review. Eur J Pharmacol. 2024;970:176490. [DOI] [PubMed]

33.

Ashraf A, Bruce ED. A Review of HIF-1α-Mediated Integration of Metabolic Reprogramming, Mitochondrial Function, and PI3K/Akt–MAPK–Nrf2–NF-κB Signaling. Antioxidants. 2026;15:378. [DOI] [PubMed] [PMC]

34.

Li G, Zhang Y, Jiang H, Wu X, Hao Y, Su Y, et al. PPARG/SPP1/CD44 signaling pathway in alveolar macrophages: Mechanisms of lipid dysregulation and therapeutic targets in idiopathic pulmonary fibrosis. Heliyon. 2025;11:e41628. [DOI] [PubMed] [PMC]

35.

Rahimifard M, Maqbool F, Moeini-Nodeh S, Niaz K, Abdollahi M, Braidy N, et al. Targeting the TLR4 signaling pathway by polyphenols: A novel therapeutic strategy for neuroinflammation. Ageing Res Rev. 2017;36:11–9. [DOI] [PubMed]

36.

Sharma V, Sharma P, Singh TG. Mechanistic insights on TLR-4 mediated inflammatory pathway in neurodegenerative diseases. Pharmacol Rep. 2024;76:679–92. [DOI] [PubMed]

37.

Belov AA, Mohammadi M. Grb2, a Double-Edged Sword of Receptor Tyrosine Kinase Signaling. Sci Signal. 2012;5:pe49. [DOI] [PubMed] [PMC]

38.

Matrone C, Petrillo F, Nasso R, Ferretti G. Fyn Tyrosine Kinase as Harmonizing Factor in Neuronal Functions and Dysfunctions. Int J Mol Sci. 2020;21:4444. [DOI] [PubMed] [PMC]

39.

Streicher JM. The Role of Heat Shock Proteins in Regulating Receptor Signal Transduction. Mol Pharmacol. 2019;95:468–74. [DOI] [PubMed]

40.

Roy N, Das R, Paira R, Paira P. Different routes for the construction of biologically active diversely functionalized bicyclo[3.3.1]nonanes: an exploration of new perspectives for anticancer chemotherapeutics. RSC Adv. 2023;13:22389–480. [DOI] [PubMed] [PMC]

41.

Golubeva EA, Lavrov MI, Radchenko EV, Veremeeva PN, Matthews J, Tafeenko VA, et al. Cognitive enhancing and neuroprotective effect of tricyclic cage 3,7-diazabicyclo[3.3.1]nonane derivative. Mendeleev Commun. 2026;36:534–7. [DOI]

42.

Li S, Gao Y, Zhang X, Lang J, Liu X, Zhang Y, et al. Bicyclol improves cognition deficits and inhibits oxidative stress-induced neuronal cell apoptosis in alzheimer’s disease via Nrf2/HO-1 pathway. Metab Brain Dis. 2025;40:310. [DOI] [PubMed]