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Article ; Online: Potentials of Terpenoids as Inhibitors of Multiple Plasmodium falciparum Protein Drug Targets.

Ishola, Ahmed A / Adewole, Kayode E / Adebayo, Joseph O / Balogun, Elizabeth A

2023 Volume 68, Issue 4, Page(s) 793–806

Abstract: Purpose: The resistance of parasite to readily affordable antimalarial drugs, the high cost of currently potent drugs, and the resistance of vector mosquitoes to insecticides threaten the possibility of malaria eradication in malaria endemic areas. Due ... ...

Abstract	Purpose: The resistance of parasite to readily affordable antimalarial drugs, the high cost of currently potent drugs, and the resistance of vector mosquitoes to insecticides threaten the possibility of malaria eradication in malaria endemic areas. Due to the fact that quinine and artemisinin were isolated from plants sources, researchers have been encouraged to search for new antimalarials from medicinal plants. This is especially the case in Africa where a large percentage of the population depends on medicinal plant to treat malaria and other ailments. Method: In this study, we evaluated previously characterized Plasmodium-cidal compounds obtained from the African flora to identify their likely biochemical targets, for an insight into their possible antimalarial chemotherapy. Molecular docking study was first conducted, after which remarkable compounds were submitted for molecular dynamic (MD) simulations studies. Results: From a total of 38 Plasmodium-cidal compounds docked with confirmed Plasmodium falciparum protein drug targets [plasmepsin II (PMII), histo-aspartic protein (HAP) and falcipain-2 (FP)], two pentacyclic triterpene, cucurbitacin B and 3 beta-O-acetyl oleanolic acid showed high binding affinity relative to artesunate. This implies their capacity to inhibit the three selected P. falciparum target proteins, and consequently, antimalarial potential. From the MD simulations studies and binding free energy outcomes, results confirmed that the two compounds are stable in complex with the selected antimalarial targets; they also showed excellent binding affinities during the 100 ns simulation. Conclusion: These results showed that cucurbitacin B and 3 beta-O-acetyl oleanolic acid are potent antimalarials and should be considered for further studies.
MeSH term(s)	Animals ; Antimalarials/pharmacology ; Antimalarials/therapeutic use ; Plasmodium falciparum ; Terpenes/pharmacology ; Terpenes/therapeutic use ; Molecular Docking Simulation ; Oleanolic Acid/therapeutic use ; Malaria/parasitology ; Plasmodium ; Malaria, Falciparum/drug therapy
Chemical Substances	Antimalarials ; cucurbitacin B (0115W5MABF) ; Terpenes ; Oleanolic Acid (6SMK8R7TGJ)
Language	English
Publishing date	2023-08-21
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1132735-2
ISSN	1896-1851 ; 0065-1478 ; 1230-2821
ISSN (online)	1896-1851
ISSN	0065-1478 ; 1230-2821
DOI	10.1007/s11686-023-00711-z
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Article ; Online: In Silico

Ishola, Ahmed A / Adewole, Kayode E

Current drug discovery technologies

2019 Volume 17, Issue 5, Page(s) 725–734

Abstract: Background: Recent studies have observed overexpression of histone deacetylase 7 (HDAC7) and overactivity of extracellular signal-regulated kinases 1/2 (ERK1/2) in many tumors; therefore, pharmacological interventions to inhibit overexpression of HDAC7 ... ...

Abstract	Background: Recent studies have observed overexpression of histone deacetylase 7 (HDAC7) and overactivity of extracellular signal-regulated kinases 1/2 (ERK1/2) in many tumors; therefore, pharmacological interventions to inhibit overexpression of HDAC7 and overactivity of ERK1/2 in cancerous cells holds great promise in cancer treatment. The promising anticancer properties of artemisinin and artemisinin-derivatives (ARTs) have been validated by various experimental reports, including advanced pre-clinical trials. Objective: Our aim in this in silico study is to identify additional inhibitors of HDAC7, ERK1 and ERK2 as potential anticancer drug agents and provide insight into the molecular level of interactions of such ligands relative to known standards. Methods: To achieve this aim, the binding affinities of ulixertinib (the standard ERK inhibitor), apicidin (the standard HDAC7 inhibitor) as well as 49 ARTs for HDAC7, ERK1 and ERK2 were evaluated using AutodockVina. The molecular binding interactions of compounds with remarkable binding affinity for all the 3 target proteins, relative to their respective standards, were viewed with Discovery Studio Visualizer, BIOVIA, 2016. Results: Out of the 49 ARTs, our study identified 2 compounds, artemisinin dimer and artemisinin dimer hemisuccinate, as having higher binding affinities for all the target proteins compared to their respective standard inhibitors. Conclusion: These findings suggest that artemisinin dimer and artemisinin dimer hemisuccinate could be promising anticancer drug agents, with better therapeutic efficacy than ulixertinib and apicidin for the treatment of cancer via inhibition of HDAC7, ERK1 and ERK2.
MeSH term(s)	Aminopyridines/pharmacology ; Aminopyridines/therapeutic use ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/therapeutic use ; Apoptosis/drug effects ; Artemisinins/pharmacology ; Artemisinins/therapeutic use ; Crystallography, X-Ray ; Histone Deacetylase Inhibitors/pharmacology ; Histone Deacetylase Inhibitors/therapeutic use ; Histone Deacetylases/metabolism ; Histone Deacetylases/ultrastructure ; Humans ; Mitogen-Activated Protein Kinase 1/antagonists & inhibitors ; Mitogen-Activated Protein Kinase 1/metabolism ; Mitogen-Activated Protein Kinase 1/ultrastructure ; Mitogen-Activated Protein Kinase 3/antagonists & inhibitors ; Mitogen-Activated Protein Kinase 3/metabolism ; Mitogen-Activated Protein Kinase 3/ultrastructure ; Molecular Docking Simulation ; Neoplasms/drug therapy ; Protein Kinase Inhibitors/pharmacology ; Protein Kinase Inhibitors/therapeutic use ; Pyrroles/pharmacology ; Pyrroles/therapeutic use
Chemical Substances	Aminopyridines ; Antineoplastic Agents ; Artemisinins ; Histone Deacetylase Inhibitors ; Protein Kinase Inhibitors ; Pyrroles ; ulixertinib (16ZDH50O1U) ; MAPK1 protein, human (EC 2.7.11.24) ; MAPK3 protein, human (EC 2.7.11.24) ; Mitogen-Activated Protein Kinase 1 (EC 2.7.11.24) ; Mitogen-Activated Protein Kinase 3 (EC 2.7.11.24) ; HDAC7 protein, human (EC 3.5.1.98) ; Histone Deacetylases (EC 3.5.1.98)
Language	English
Publishing date	2019-06-17
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	1875-6220
ISSN (online)	1875-6220
DOI	10.2174/1570163816666190705164756
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Article ; Online: Antimalarial Activities of a Therapeutic Combination of Azadirachta indica, Mangifera indica and Morinda lucida Leaves: A Molecular View of its Activity on Plasmodium falciparum Proteins.

Abdulai, Suliat Iyabode / Ishola, Ahmed Adebayo / Bewaji, Clement Olatunbosun

Acta parasitologica

2023 Volume 68, Issue 3, Page(s) 659–675

Abstract: Background: The search for new antimalarial drugs remains elusive prompting research into antimalarial combinations from medicinal plants due to their cheapness, efficacy and availability. Azadirachta indica (AI), Morinda lucida (ML) and Mangifera ... ...

Abstract	Background: The search for new antimalarial drugs remains elusive prompting research into antimalarial combinations from medicinal plants due to their cheapness, efficacy and availability. Azadirachta indica (AI), Morinda lucida (ML) and Mangifera indica (MI) have all been reported as potent antimalarial plants. Purpose: This study evaluated the efficacy of an antimalarial combination therapeutics prepared from leaves of AI, ML and MI using in vitro, in vivo and molecular methods. Methods: Refined extracts of the plants combination was made by partitioning the aqueous extract of plants combinations (AI + MI, AI + ML, MI + ML, AI + MI + ML) using methanol and ethyl acetate consecutively. The resulting ethyl acetate partitioned fraction was evaluated for its antimalarial activity. Molecular docking and molecular dynamics simulation were employed to determine the possible mechanism of action of the constituent of the most active combination against four important P. falciparum proteins. Results: The result revealed that the refined extract from combinations AI + ML and MI + ML at 16 mg/kg bodyweight have the highest chemo-suppressive effect of 90.7% and 91.0% respectively compared to chloroquine's 100% at 10 mg/kg. Also, refined extract from MI + ML combination improved PCV levels significantly (p < 0.05) compared to controls. Molecular docking revealed oleanolic acid and ursolic acid as multiple inhibitors of plasmepsin II, hiso-aspartic protease, falcipain-2 and P. falciparum Eonyl acyl-carrier protein reductase with relative stability during 100 ns of simulation. Conclusion: The study unveiled the potentials of ML and MI as good candidates for antimalarial combination therapy and further established their use together as revealed in folklore medicine.
MeSH term(s)	Antimalarials/pharmacology ; Antimalarials/therapeutic use ; Azadirachta ; Plasmodium falciparum ; Morinda ; Mangifera ; Malaria ; Plant Extracts/pharmacology ; Molecular Docking Simulation ; Plant Leaves
Chemical Substances	Antimalarials ; ethyl acetate (76845O8NMZ) ; Plant Extracts
Language	English
Publishing date	2023-07-21
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1132735-2
ISSN	1896-1851 ; 0065-1478 ; 1230-2821
ISSN (online)	1896-1851
ISSN	0065-1478 ; 1230-2821
DOI	10.1007/s11686-023-00698-7
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Article: BACE1 and cholinesterase inhibitory activities of compounds from

Adewole, Kayode Ezekiel / Ishola, Ahmed Adebayo

In silico pharmacology

2021 Volume 9, Issue 1, Page(s) 14

Abstract: Alzheimer's disease (AD) is one of the major neurodegenerative diseases whose underlying risk factors are yet to be fully understood. However, reduced cellular level of cholinesterase, as well as formation and deposition of amyloid plaques (Aβ) are ... ...

Abstract	Alzheimer's disease (AD) is one of the major neurodegenerative diseases whose underlying risk factors are yet to be fully understood. However, reduced cellular level of cholinesterase, as well as formation and deposition of amyloid plaques (Aβ) are thought to play critical roles in the pathogenesis of AD. Therefore, increases in cholinergic transmitter levels via cholinesterase (ChE) inhibitors as well as inhibition of amyloid plaques formation and aggregation via beta secretase-1 (BACE1) inhibitors have been proposed as treatment for this disease. This study was aimed at investigating the BACE1 and ChE inhibitory properties of compounds from
Language	English
Publishing date	2021-01-23
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2702993-1
ISSN	2193-9616
ISSN	2193-9616
DOI	10.1007/s40203-020-00067-6
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Article ; Online: Effect of Parquetina nigrescens (Afzel.) Leaves on Letrozole-Induced PCOS in Rats: a Molecular Insight into Its Phytoconstituents.

Femi-Olabisi, Joy Fehintoluwa / Ishola, Ahmed Adebayo / Olujimi, Folakemi Omolara

Applied biochemistry and biotechnology

2023 Volume 195, Issue 8, Page(s) 4744–4774

Abstract: Polycystic ovarian syndrome (PCOS) is one of the common causes of female infertility in women of reproductive age. P. nigrescens is a plant used in the treatment of various diseases including menstrual disorders. This study investigated the effect of ... ...

Abstract	Polycystic ovarian syndrome (PCOS) is one of the common causes of female infertility in women of reproductive age. P. nigrescens is a plant used in the treatment of various diseases including menstrual disorders. This study investigated the effect of ethanolic extracts of P. nigrescens leaves on the estrous cycle, fasting blood glucose, and hormonal and lipid profile in letrozole-induced PCOS rats and also evaluated the molecular mechanism of the active constituents using computational methods. After the induction of PCOS with letrozole, rats were treated orally for 14 days with distilled water (1 mg/kg/day), clomiphene citrate (2 mg/kg/day), metformin (7.14 mg/kg/day), and ethanolic extract of P. nigrescens (50 and 100 mg). Thereafter, selected biochemical parameters were assayed to determine the extract's effect on the estrous cycle. Molecular docking and molecular dynamics simulation (MDS) were carried out to determine the binding affinity and relative stability of the ligand-receptor complexes. Letrozole-induced PCOS rats showed irregular estrous cyclicity, elevated (p > 0.05) triglycerides, low-density lipoprotein cholesterol (LDL), total cholesterol, insulin, testosterone, and luteinizing hormone (LH) concentration, low (p > 0.05) progesterone, low follicle-stimulating hormone (FSH), high-density lipoprotein cholesterol (HDL), and high fasting blood glucose concentration compared to that of the control group. The reproductive, biochemical, and structural alterations were reversed by the administration of ethanolic extract of P. nigrescens leaves (50 mg/kg) which restored the estrous cycle after 14 days of treatment. However, the ethanolic extracts of P. nigrescens (100 mg/kg) significantly increased (p > 0.05) FSH, HDL, and progesterone concentrations but decreased the LH, progesterone, and total cholesterol. Of all 44 compounds identified in GCMS analysis of an ethanolic extract of P. nigrescens leaves, only 2-ethylbutyl heptyl ester (CID 91705405) had a higher binding affinity for hormonal receptors and enzymes responsible for hepatic gluconeogenesis compared to standard drugs used in the study. CID 91705405 was also relatively stable over 100 ns of MDS. This compound is therefore revealed to have the potential to modulate both endocrine and metabolic pathways involved in PCOS. The ethanolic extract of P. nigrescens leaves can therefore be considered in the management/treatment of the reproductive and metabolic disorders related to PCOS subject to further experimental validation.
MeSH term(s)	Humans ; Rats ; Female ; Animals ; Polycystic Ovary Syndrome/chemically induced ; Polycystic Ovary Syndrome/drug therapy ; Letrozole/adverse effects ; Progesterone/adverse effects ; Blood Glucose/metabolism ; Molecular Docking Simulation ; Luteinizing Hormone/adverse effects ; Follicle Stimulating Hormone/adverse effects ; Cholesterol ; Plant Leaves/metabolism
Chemical Substances	Letrozole (7LKK855W8I) ; Progesterone (4G7DS2Q64Y) ; Blood Glucose ; Luteinizing Hormone (9002-67-9) ; Follicle Stimulating Hormone (9002-68-0) ; Cholesterol (97C5T2UQ7J)
Language	English
Publishing date	2023-05-12
Publishing country	United States
Document type	Journal Article
ZDB-ID	392344-7
ISSN	1559-0291 ; 0273-2289
ISSN (online)	1559-0291
ISSN	0273-2289
DOI	10.1007/s12010-023-04537-3
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Article ; Online: Molecular basis for the repurposing of histamine H2-receptor antagonist to treat COVID-19.

Ishola, Ahmed A / Joshi, Tanuja / Abdulai, Suliat I / Tijjani, Habibu / Pundir, Hemlata / Chandra, Subhash

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 13, Page(s) 5785–5802

Abstract: With the world threatened by a second surge in the number of Coronavirus cases, there is an urgent need for the development of effective treatment for the novel coronavirus (COVID-19). Recently, global attention has turned to preliminary reports on the ... ...

Abstract	With the world threatened by a second surge in the number of Coronavirus cases, there is an urgent need for the development of effective treatment for the novel coronavirus (COVID-19). Recently, global attention has turned to preliminary reports on the promising anti-COVID-19 effect of histamine H2-receptor antagonists (H2RAs), most especially Famotidine. Therefore, this study was designed to exploit a possible molecular basis for the efficacy of H2RAs against coronavirus. Molecular docking was performed between four H2RAs, Cimetidine, Famotidine, Nizatidine, Ranitidine, and three non-structural proteins viz. NSP3, NSP7/8 complex, and NSP9. Thereafter, a 100 ns molecular dynamics simulation was carried out with the most outstanding ligands to determine the stability. Thereafter, Famotidine and Cimetidine were subjected to gene target prediction analysis using HitPickV2 and eXpression2Kinases server to determine the possible network of genes associated with their anti-COVID activities. Results obtained from molecular docking showed the superiority of Famotidine and Cimetidine compared to other H2RAs with a higher binding affinity to all selected targets. Molecular dynamic simulation and MMPBSA results revealed that Famotidine as well as Cimetidine bind to non-structural proteins more efficiently with high stability over 100 ns. Results obtained suggest that Famotidine and Cimetidine could be a viable option to treat COVID-19 with a mechanism of action that involves the inhibition of viral replication through the inhibition of non-structural proteins. Therefore, Famotidineand Cimetidine qualify for further study as a potential treatment for COVID-19.
MeSH term(s)	Cimetidine/pharmacology ; Famotidine/pharmacology ; Histamine ; Histamine H2 Antagonists/pharmacology ; Humans ; Molecular Docking Simulation ; COVID-19 Drug Treatment
Chemical Substances	Histamine H2 Antagonists ; Famotidine (5QZO15J2Z8) ; Cimetidine (80061L1WGD) ; Histamine (820484N8I3)
Language	English
Publishing date	2021-01-25
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1873191
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Article ; Online: A Computational Approach to Investigate the HDAC6 and HDAC10 Binding Propensity of Psidium guajava-derived Compounds as Potential Anticancer Agents.

Adewole, Kayode Ezekiel / Ishola, Ahmed Adebayo

Current drug discovery technologies

2020 Volume 18, Issue 3, Page(s) 423–436

Abstract: Background: Different parts of Psidium guajava are consumed as food and used for medicinal purposes around the world. Although studies have reported their antiproliferative effects via different biochemical mechanisms, their modulatory effects on ... ...

Abstract	Background: Different parts of Psidium guajava are consumed as food and used for medicinal purposes around the world. Although studies have reported their antiproliferative effects via different biochemical mechanisms, their modulatory effects on epigenetic modification of DNA molecules via histone deacetylases (HDACs) are largely unknown. Objective: This study was carried out to investigate the histone deacetylase 6 (HDAC6) and histone deacetylase 10 (HDAC10) binding propensity of guava-derived compounds, using in silico methods, in other to identify compounds with HDAC inhibitory potentials. Methods: Fifty-nine guava-derived compounds and apicidin, a standard HDAC inhibitor, were docked with HDAC6 and HDAC10 using AutodockVina after modeling (SWISS-MODEL server) and validating (ERRAT and VERIFY-3D) the structure of HDAC10. Molecular interactions between the ligands and the HDACs were viewed with Discovery Studio Visualizer. Prediction of binding sites, surface structural pockets, active sites, area, shape and volume of every pocket and internal cavities of proteins was done using Computed Atlas of Surface Topography of proteins (CASTp) server, while absorption, distribution, metabolism, and excretion (ADME) study of notable compounds was done using Swiss online ADME web tool. Results: 2α-hydroxyursolic acid, asiatic acid, betulinic acid, crategolic acid, guajadial A and B, guavacoumaric acid, guavanoic acid, ilelatifol D, isoneriucoumaric acid, jacoumaric acid, oleanolic acid, psiguadial A, B, and C demonstrated maximum interaction with the selected HDACs. ADME studies revealed that although isoneriucoumaric and jacoumaric acid ranked very high as HDAC inhibitors, they both violated the Lipinski's rule of 5. Conclusion: This study identified 13 drugable guava-derived compounds that can be enlisted for further studies as potential HDAC6 and HDAC10 inhibitors.
MeSH term(s)	Catalytic Domain/drug effects ; Catalytic Domain/genetics ; Drug Discovery/methods ; Histone Deacetylase 6/antagonists & inhibitors ; Histone Deacetylase 6/genetics ; Histone Deacetylase 6/metabolism ; Histone Deacetylase Inhibitors/pharmacology ; Histone Deacetylase Inhibitors/therapeutic use ; Histone Deacetylases/genetics ; Histone Deacetylases/metabolism ; Humans ; Molecular Docking Simulation ; Neoplasms/drug therapy ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Plant Extracts/therapeutic use ; Protein Binding/genetics ; Psidium/chemistry ; Sequence Homology, Amino Acid
Chemical Substances	Histone Deacetylase Inhibitors ; Plant Extracts ; HDAC10 protein, human (EC 3.5.1.98) ; HDAC6 protein, human (EC 3.5.1.98) ; Histone Deacetylase 6 (EC 3.5.1.98) ; Histone Deacetylases (EC 3.5.1.98)
Language	English
Publishing date	2020-05-01
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	1875-6220
ISSN (online)	1875-6220
DOI	10.2174/1568009620666200502013657
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Article ; Online: Phylogenic analysis of coronavirus genome and molecular studies on potential anti-COVID-19 agents from selected FDA-approved drugs.

Ishola, Ahmed A / Adewole, Kayode E / Tijjani, Habibu / Abdulai, Suliat I / Asogwa, Nnaemeka T

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 17, Page(s) 7726–7743

Abstract: The emergence of 2019 novel Coronavirus (COVID-19 or 2019-nCoV) has caused significant global morbidity and mortality with no consensus specific treatment. We tested the hypothesis that FDA-approved antiretrovirals, antibiotics, and antimalarials will ... ...

Abstract	The emergence of 2019 novel Coronavirus (COVID-19 or 2019-nCoV) has caused significant global morbidity and mortality with no consensus specific treatment. We tested the hypothesis that FDA-approved antiretrovirals, antibiotics, and antimalarials will effectively inhibit COVID-19 two major drug targets, coronavirus nucleocapsid protein (NP) and hemagglutinin-esterase (HE). To test this hypothesis, we carried out a phylogenic analysis of coronavirus genome to understand the origins of NP and HE, and also modeled the proteins before molecular docking, druglikeness, toxicity assessment, molecular dynamics simulation (MDS) and ligand-based pharmacophore modeling of the selected FDA-approved drugs. Our models for NP and HE had over 95% identity with templates 5EPW and 3CL5 respectively in the PDB database, with majority of the amino acids occupying acceptable regions. The active sites of the proteins contained conserved residues that were involved in ligand binding. Lopinavir and ritonavir possessed greater binding affinities for NP and HE relative to remdesivir, while levofloxacin and hydroxychloroquine were the most notable among the other classes of drugs. The Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (Rg), and binding energy values obtained after 100 ns of MDS revealed good stability of these compounds in the binding sites of the proteins while important pharmacophore features were also identified. The study showed that COVID-19 likely originated from bat, owing to the over 90% genomic similarity observed, and that lopinavir, levofloxacin, and hydroxychloroquine might serve as potential anti-COVID-19 lead molecules for additional optimization and drug development for the treatment of COVID-19.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Anti-Bacterial Agents ; Antimalarials ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/drug therapy ; Coronavirus Nucleocapsid Proteins ; Esterases ; Hemagglutinins ; Humans ; Hydroxychloroquine ; Levofloxacin ; Ligands ; Lopinavir ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; SARS-CoV-2
Chemical Substances	Anti-Bacterial Agents ; Antimalarials ; Antiviral Agents ; Coronavirus Nucleocapsid Proteins ; Hemagglutinins ; Ligands ; Lopinavir (2494G1JF75) ; Hydroxychloroquine (4QWG6N8QKH) ; Levofloxacin (6GNT3Y5LMF) ; Esterases (EC 3.1.-)
Language	English
Publishing date	2021-03-22
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1902392
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Article ; Online: Computer-Aided Identification of Cholinergic and Monoaminergic Inhibitory Flavonoids from

Adewole, Kayode Ezekiel / Gyebi, Gideon Ampoma / Ishola, Ahmed Adebayo / Falade, Ayodeji Osmund

Current drug discovery technologies

2022 Volume 19, Issue 5, Page(s) e250522205232

Abstract: Background: The reduced levels of acetylcholine and dopamine lead to Alzheimer's disease (AD) and Parkinson's disease PD, respectively, due to the action of cholinesterase and monoamine oxidase B.: Methods: Therapeutic options for AD and PD involve ... ...

Abstract	Background: The reduced levels of acetylcholine and dopamine lead to Alzheimer's disease (AD) and Parkinson's disease PD, respectively, due to the action of cholinesterase and monoamine oxidase B. Methods: Therapeutic options for AD and PD involve respective cholinergic and monoaminergic inhibitors, and considering the adverse outcomes of cholinergic- and monoaminergic- inhibitory therapeutics, phytoconstituents may be promising alternatives. Reports have shown that different extracts of the calyx of Hibiscus sabdariffa exhibit anticholinesterase and monoamine oxidase B inhibitory properties with the potential to delay and prevent the development of AD and PD. However, there is limited knowledge on the multitarget cholinergic and monoaminergic inhibitory activities of individual compounds in this plant. Computational methods were used to identify the specific compounds responsible for the observed cholinergic and monoaminergic inhibitory activities of the H. sabdariffa calyx extracts. Results: Results confirm that three flavonoids: delphinidin-3-sambubioside, kaempferol-3-O-rutinoside and quercetin-3-rutinoside showed strong binding affinity with acetylcholinesterase, butyrylcholinesterase and monoamine oxidase B while the observed stability of the ligands-enzymes complexes over the MD simulation time suggests their cholinergic and monoaminergic inhibitory properties. Conclusion: The three flavonoids may be responsible for the reported anticholinergic and monoaminergic inhibitory potentials of H. sabdariffa extracts and could be enlisted as multi-target inhibitory agents for cholinesterases and monoamine oxidase B.
MeSH term(s)	Acetylcholinesterase/metabolism ; Alzheimer Disease ; Butyrylcholinesterase ; Cholinesterase Inhibitors/pharmacology ; Cholinesterase Inhibitors/therapeutic use ; Computers ; Flavonoids/pharmacology ; Flavonoids/therapeutic use ; Hibiscus/chemistry ; Hibiscus/metabolism ; Monoamine Oxidase/metabolism ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Plant Extracts/therapeutic use
Chemical Substances	Cholinesterase Inhibitors ; Flavonoids ; Plant Extracts ; Monoamine Oxidase (EC 1.4.3.4) ; Acetylcholinesterase (EC 3.1.1.7) ; Butyrylcholinesterase (EC 3.1.1.8)
Language	English
Publishing date	2022-05-24
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	1875-6220
ISSN (online)	1875-6220
DOI	10.2174/1570163819666220525101039
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Article ; Online: Phytosterols and triterpenes from

Adewole, Kayode Ezekiel / Ishola, Ahmed Adebayo

Journal of receptor and signal transduction research

2019 Volume 39, Issue 1, Page(s) 87–97

Abstract: Deregulation of the normal cellular apoptotic function is a fundamental element in the etiology of most cancers and the anti-apoptotic B cell lymphoma 2 (BCL‑2) protein family is known to play crucial role in the regulation of this function. ... ...

Abstract	Deregulation of the normal cellular apoptotic function is a fundamental element in the etiology of most cancers and the anti-apoptotic B cell lymphoma 2 (BCL‑2) protein family is known to play crucial role in the regulation of this function. Overexpression of this protein family has been implicated in some cancers, such that agents that could inhibit their over-activity are now being explored for anticancer drug development. A number of studies have revealed the anticancer potential of
MeSH term(s)	Computer Simulation ; Humans ; Ligands ; Models, Molecular ; Morinda/chemistry ; Myeloid Cell Leukemia Sequence 1 Protein/antagonists & inhibitors ; Myeloid Cell Leukemia Sequence 1 Protein/metabolism ; Phytosterols/chemistry ; Phytosterols/pharmacology ; Protein Binding ; Protein Conformation ; Proto-Oncogene Proteins c-bcl-2/antagonists & inhibitors ; Proto-Oncogene Proteins c-bcl-2/metabolism ; Triterpenes/chemistry ; Triterpenes/pharmacology ; bcl-X Protein/antagonists & inhibitors ; bcl-X Protein/metabolism
Chemical Substances	BCL2L1 protein, human ; Ligands ; MCL1 protein, human ; Myeloid Cell Leukemia Sequence 1 Protein ; Phytosterols ; Proto-Oncogene Proteins c-bcl-2 ; Triterpenes ; bcl-X Protein
Language	English
Publishing date	2019-06-19
Publishing country	England
Document type	Journal Article
ZDB-ID	1230969-2
ISSN	1532-4281 ; 1079-9893
ISSN (online)	1532-4281
ISSN	1079-9893
DOI	10.1080/10799893.2019.1625062
Database	MEDical Literature Analysis and Retrieval System OnLINE

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