Prospect into therapeutic potentials of Moringa oleifera phytocompounds against cancer upsurge: de novo synthesis of test compounds, molecular docking, and ADMET studies

Aja, P. M.; Agu, Peter Chinedu; Ezeh, E. M.; Awoke, J.N.; Ogwoni, Hilary Akobi; Tusubira, Deusdedit; Ekpono, E. U.; Igwenyi, I. O.; Alum, Esther U.; Ugwuja, Emmanuel Ike; Ibiam, Ama Udu; Afiukwa, Celestine Azubuike; Adegboyega, Abayomi Emmanuel

doi:10.1186/s42269-021-00554-6

Cited by 21 publications

(17 citation statements)

References 44 publications

(49 reference statements)

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“…We used a method as previously reported [13]. Brie y, the standard and the test ligands were imported into Pyrx, minimized with the addition of hydrogen ion and charges Gastiger, and then converted to pdbqt format.…”

Section: Molecular Dockingmentioning

confidence: 99%

“…Autodock vina was run in default settings with 8 exhaustiveness. For each of the screening, only the C. esculenta phenolic compounds which bound at the same site with the nasteride for 5α-reductase, or tamsulosin for α1-adrenoceptor were considered to be lead compounds [13] or potential inhibitors.…”

Section: Molecular Dockingmentioning

confidence: 99%

“…In this study, therefore, we targeted two proteins (5α-reductase and α1-adrenoceptor) (Figures S2-S3) linked to the disease proliferation [2] The standard inhibitor/antagonist of the proteins was used for the precise and validity of the molecular target [13]. The results showed that 14 out of the 22 compounds bound the same site with the standard inhibitor (Finasteride) of 5α-reductase whereas 10 out of the 22 compounds bound the same site with the standard antagonists (tamsulosin) of α1adrenoceptor (Fig.…”

Section: Pharmacological Properties Of the Potential Inhibitorsmentioning

confidence: 99%

“…Molecular mechanisms of action of chemotherapeutic agents can be explained by the interactions in terms of the kinds of bonds it establishes with the amino acids in the binding pockets [13,19]. Figures 4 and 5 showed the individual interactions between the potential inhibitors and their target receptors.…”

Section: Pharmacological Properties Of the Potential Inhibitorsmentioning

confidence: 99%

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In-Vivo and In-silico Studies Revealed the Molecular Mechanisms of Colocasia esculenta Phenolics as Novel Chemotherapy against Benign Prostatic Hyperplasia via inhibition of 5α‒Reductase and α1-Adrenoceptor.

Tusubira

Munezero

Agu

et al. 2023

Preprint

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Benign Prostatic Hyperplasia (BPH) is a major cause of lower urinary tract infections and erectile dysfunction thus a major contributor to lowering the quality of life among older men. In this study, we investigated the molecular mechanism of Colocasia esculenta (CE) as a novel agent for BPH chemotherapy. In Vivo, we assigned 45 male Wistar albino rats about 6 weeks old into 9 experimental groups (n=5). BPH was induced in groups 2-9 with 3 mg/kg of Testosterone Propionate (TP) subcutaneously. Group 2 (BPH) was not treated. Group 3 was treated with 5mg/kg Finasteride (standard drug). Group 4-9 were treated each with 200 mg/kg body weight (b.w) of CE crude tuber extracts/fractions (ethanol, hexane, dichloromethane, ethyl acetate, butanone, aqueous). At the end of treatment, we sampled the rats’ serum to check the level of PSA. In Silico, we conducted a molecular docking of the crude extract of CE phenolics (CyP) previously reported, targeting 5α‒Reductase and α1-Adrenoceptor linked to the BPH progressions. We adopted the standard inhibitors/antagonists (5α‒reductase: finasteride; α1-adrenoceptor: tamsulosin) of the target proteins as controls. Furthermore, the pharmacological properties of the lead molecules were studied in terms of ADMET using swissadme and pKCSM resources, respectively. Results showed that administration of TP in male Wistar albino rats significantly (p<0.05) elevated serum PSA levels whereas CE crude extracts/fractions significantly (p<0.05) lowered the serum PSA level. Also, fourteen of the CyPs bind to at least one or two of the target proteins with their binding affinity of between -9.3 to -5.6 Kcal/mol and -6.9 to -4.2 Kcal/mol, respectively. The CyPs possess better pharmacological properties compared to the standard drugs. Therefore, they have the potentials to be enlisted for clinical trials towards the management of BPH.

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Section: Molecular Dockingmentioning

confidence: 99%

Section: Molecular Dockingmentioning

confidence: 99%

Section: Pharmacological Properties Of the Potential Inhibitorsmentioning

confidence: 99%

Section: Pharmacological Properties Of the Potential Inhibitorsmentioning

confidence: 99%

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In-Vivo and In-silico Studies Revealed the Molecular Mechanisms of Colocasia esculenta Phenolics as Novel Chemotherapy against Benign Prostatic Hyperplasia via inhibition of 5α‒Reductase and α1-Adrenoceptor.

Tusubira

Munezero

Agu

et al. 2023

Preprint

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“…The 3D crystal structures of the CathB (PDB ID: 3K9M) (Fig. 1), standard inhibitor, and MWL bioactive (MWL1-18) were retrieved per PubChem CID and prepared in UCSF Chimera as described in Aja et al [46].…”

Section: Targets Retrieval and Preparationsmentioning

confidence: 99%

Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay

Onohuean

Igbinoba

et al. 2022

Journal of Genetic Engineering and Biotechnology

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Background Mondia whitei root is often used in Africa as a local therapeutic agent for libido enhancement. The fractions of the M. whitei leaves (MWL) lack chemical characterization of their bioactive components and possible molecular targets. We characterized and investigated its molecular target as therapeutic agents in an in vitro and in silico assay. Mineral compositions, antioxidant, and GC-MS characterization were studied. The cytotoxicity effect was measured on HeLa and HT-29 cells by MTT assay. In silico potential inhibitors of Cathepsin B (CathB) as a cancer biomarker were determined. Results The flame photometry produced marked Na+ and K+. GC-MS revealed eighteen bioactive components. The fractions (chloroformic 47.00, ethanolic 45.52, and aqueous 40.13) of MWL caused a higher inhibition ratio compared to standards. The MWL showed a significant cytotoxic effect on the treated cell lines at concentrations of 150 and 200 μg/ml and 100, 150, and 200 μg/ml for HT-29 and HeLa cells, respectively. Ten bioactives (MWL 4, 5, 6, 8, 9, 10, 14, 15, 17, and 18) showed potential inhibition of CathB with binding affinities of −4.40 to −8.3 Kcal/Mol. However, MWL 4, 9, 14, and 17 which have higher binding affinities (−6.7, −7.1, −8.2, and −8.3, respectively) than the standard inhibitor (−6.5) were the lead molecules. Conclusion These chemical profiles and potential molecular targets unraveled in this study propose that MWL has a promising anticancer activity. Graphical Abstract

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Piquing artificial intelligence towards drug discovery: Tools, techniques, and applications

Agu,

Obulose

2024

Drug Development Research

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The purpose of this study was to discuss how artificial intelligence (AI) methods have affected the field of drug development. It looks at how AI models and data resources are reshaping the drug development process by offering more affordable and expedient options to conventional approaches. The paper opens with an overview of well‐known information sources for drug development. The discussion then moves on to molecular representation techniques that make it possible to convert data into representations that computers can understand. The paper also gives a general overview of the algorithms used in the creation of drug discovery models based on AI. In particular, the paper looks at how AI algorithms might be used to forecast drug toxicity, drug bioactivity, and drug physicochemical properties. De novo drug design, binding affinity prediction, and other AI‐based models for drug–target interaction were covered in deeper detail. Modern applications of AI in nanomedicine design and pharmacological synergism/antagonism prediction were also covered. The potential advantages of AI in drug development are highlighted as the evaluation comes to a close. It underlines how AI may greatly speed up and improve the efficiency of drug discovery, resulting in the creation of new and better medicines. To fully realize the promise of AI in drug discovery, the review acknowledges the difficulties that come with its uses in this field and advocates for more study and development.

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Prospect into therapeutic potentials of Moringa oleifera phytocompounds against cancer upsurge: de novo synthesis of test compounds, molecular docking, and ADMET studies

Cited by 21 publications

References 44 publications

In-Vivo and In-silico Studies Revealed the Molecular Mechanisms of Colocasia esculenta Phenolics as Novel Chemotherapy against Benign Prostatic Hyperplasia via inhibition of 5α‒Reductase and α1-Adrenoceptor.

In-Vivo and In-silico Studies Revealed the Molecular Mechanisms of Colocasia esculenta Phenolics as Novel Chemotherapy against Benign Prostatic Hyperplasia via inhibition of 5α‒Reductase and α1-Adrenoceptor.

Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay

Piquing artificial intelligence towards drug discovery: Tools, techniques, and applications

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