Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni (Morinda citrifolia) fruit as a potential anticancer drug

Chandran, Kaliraj; Shane, Drose Ignatious; Zochedh, Azar; Sultan, Asath Bahadur; Kathiresan, Thandavarayan

doi:10.1007/s40203-022-00130-4

Cited by 42 publications

(21 citation statements)

References 38 publications

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“…It is shown as a scattered graph in Figure 7 that was produced using the Multiwfn 3.4.1 program [34] and the VMD user interface [53]. The freeware Gnuplot [54] was used to plot the colored dispersed plot, and Irfan View 64 was used to visualize it. The GEDT configuration needs Scientific information for the parts that demonstrate biological affinity and disinclination, self‐association, stability of chemical, reformation, molecular recognition, and molecular docking.…”

Section: Resultsmentioning

confidence: 99%

“…The pkCSM is an online tool which predicts the compound's pharmacokinetic properties such as absorption, distribution, metabolism, and excretion. This approach can be used to evaluate a lead molecule's effectiveness and integrity [59]. The predicted results of docetaxel, gemcitabine, and the complex compounds are tabulated in Table 4.…”

Section: Resultsmentioning

confidence: 99%

“…The GEDT complex showed hepatotoxicity, that means the complex shows toxic to liver. By, this condition can be controlled with the change or lowering the dosage, that can be examined further through clinical trials [61].…”

Section: Resultsmentioning

confidence: 99%

“…For examining chemical and physical qualities, it is a remarkable tool. It provides crucial details about a semi‐organic molecule's chemical stability and reactivity that are necessary to comprehend its electrophilic and nucleophilic properties [48]. Density functional theory of B3LYP/6–311 G level was used to assess the complex structure of gemcitabine and docetaxel, and an MEP plot and contour surface were created.…”

Section: Resultsmentioning

confidence: 99%

“…GSK-3β is also regarded as a possible suppressor of cancer due to its capacity to impede oncogenic molecules like β-catenin, c-Jun, c-Myc, and cyclin D1. Thus, it is evident that GSK-3β inhibits the growth, migration, and survival of breast cancer cells [12]. Numerous biological functions, such as cell growth, proliferation, motility, and survival in both healthy and malignant cells, depend on the PI3K/Akt pathway.…”

mentioning

confidence: 99%

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Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies

Sukumaran,

Zochedh,

Chandran

et al. 2024

Int J of Quantum Chemistry

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Combining FDA‐approved medications may increase biological activity by simultaneously targeting many protein mechanisms while being less toxic. Gemcitabine and docetaxel together might have a synergistic impact that kills cancer cells and makes them more effective against breast cancer. This study used the foundation set B3LYP/6–311 G to optimize the gemcitabine with the docetaxel structure that was created. Theoretical calculations were made for the ultraviolet to visible spectrum were studied in gas and liquid phase. The structural stability and reactivity of the combined structure were studied using the energy gap between HOMO and LUMO, and the computed energy gap (ΔE) was 4.219 eV. The electrostatic potential of complex structure was determined and the Mulliken charge population was evaluated. Through RDG analysis weak interactions of GEDT was evaluated and topology properties were studied through ELF and LOL analysis. Breast cancer target proteins were utilized in the molecular docking studies. The docking scores revealed a greater binding affinity for the complex molecule, confirming a superior combinatorial interaction between gemcitabine and docetaxel. Highest binding ability of the GEDT was against Caspase‐6 and the network analysis of Caspase‐6 was assessed through graph theory model. The stability of GEDT with Caspase‐6 was studied through molecular dynamic simulation for 100 ns. The adsorption, distribution, metabolism, excretion, and toxicity characteristics of the complex structure were investigated, and the findings revealed the complex lead compound's safety profile and its potential for use as a potent anticancer medication.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

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Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies

Sukumaran,

Zochedh,

Chandran

et al. 2024

Int J of Quantum Chemistry

Self Cite

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Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Revealed the Molecular Targets and Potential Mechanism of Nauclea Latifolia in the Treatment of Breast Cancer

Zemnou

2024

Chemistry & Biodiversity

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Breast cancer (BRCA) incidence is increasing, posing a significant public health challenge and necessitating effective treatment solutions. Nauclea latifolia (N. latifolia) has shown anticancer activity against multidrug‐resistant BRCA cells, though its mechanism of action remains unclear. We used online databases Swiss target prediction and GeneCards to identify therapeutic targets for BRCA and active compounds in N. latifolia. Protein‐protein interaction (PPI) network was constructed using the STRING database and Cytoscape. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using the DAVID database. Molecular docking, gene expression and survival analyses of core targets were conducted using Autodock 4.0 and GEPIA2 database. We identified 141 intersecting targets for BRCA and N. latifolia compounds, with key targets including ALB, AKT1, ESR1, STAT3, EGFR, SRC, PTGS2, GSK3B, MMP9, and PPAR1. These targets are involved in cell proliferation and death through pathways such as the PI3K‐Akt signaling system, metabolic pathways, cancer pathways, and proteoglycans in cancer. Gene expression and survival analysis indicated these targets as potential markers for BRCA treatment prognosis. This study provides insights into the mechanism of action of N. latifolia against BRCA cells and give a basis to clinicians for future drug development.

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Anticancer and chemopreventive potential of Morinda citrifolia L. bioactive compounds: A comprehensive update

Kitic,

Miladinovic,

Randjelovic

et al. 2024

Phytotherapy Research

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Morinda citrifolia L., commonly known as Noni, has a longstanding history in traditional medicine for treating various diseases. Recently, there has been an increased focus on exploring Noni extracts and phytoconstituents, particularly for their effectiveness against cancers such as lung, esophageal, liver, and breast cancer, and their potential in cancer chemoprevention. This study aims to provide a comprehensive review of in vitro and in vivo studies assessing Noni's impact on cancer, alongside an exploration of its bioactive compounds. A systematic review was conducted, encompassing a wide range of scientific databases to gather pertinent literature. This review focused on in vitro and in vivo studies, as well as clinical trials that explore the effects of Noni fruit and its phytoconstituents—including anthraquinones, flavonoids, sugar derivatives, and neolignans—on cancer. The search was meticulously structured around specific keywords and criteria to ensure a thorough analysis. The compiled studies highlight Noni's multifaceted role in cancer therapy, showcasing its various bioactive components and their modes of action. This includes mechanisms such as apoptosis induction, cell cycle arrest, antiangiogenesis, and immune system modulation, demonstrating significant anticancer and chemopreventive potential. The findings reinforce Noni's potential as a safe and effective option in cancer prevention and treatment. This review underscores the need for further research into Noni's anticancer properties, with the hope of stimulating additional studies and clinical trials to validate and expand upon these promising findings.

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Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni (Morinda citrifolia) fruit as a potential anticancer drug

Cited by 42 publications

References 38 publications

Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies

Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies

Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Revealed the Molecular Targets and Potential Mechanism of Nauclea Latifolia in the Treatment of Breast Cancer

Anticancer and chemopreventive potential of Morinda citrifolia L. bioactive compounds: A comprehensive update

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