Molecular docking and dynamics simulation approach of Camellia sinensis leaf extract derived compounds as potential cholinesterase inhibitors

Hosen, Md. Eram; Rahman, Md. Sojiur; Faruqe, Md. Omar; Khalekuzzaman, Md.; Islam, Md. Asadul; Acharjee, Uzzal Kumar; Zaman, Rashed

doi:10.1007/s40203-023-00151-7

Cited by 9 publications

(1 citation statement)

References 40 publications

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“…There are two types of ChE enzymes that exist in human nervous system: acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Currently, four anti- AChE agents—tacrine, rivastigmine, donepezil, and galantamine—are employed as drugs for Alzheimer’s disease ( Hosen et al, 2023 ). However, their use is not without many severe side effects.…”

Section: Resultsmentioning

confidence: 99%

Elucidating the chemical profile and biological studies of Verbascum diversifolium Hochst. extracts

Yagi,

Nilofar,

Uba

et al. 2024

Front. Pharmacol.

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The present study was designed to evaluate the chemical composition, antioxidant, enzyme inhibition and cytotoxic properties of different extracts from aerial parts of V. diversifolium (family Scrophulariaceae), a plant that is native to Lebanon, Syria and Turkey. Six extracts, namely, hexane, dichloromethane (DCM), ethyl acetate (EtOAc), ethanol (EtOH), 70% EtOH, and water (aqueous) were prepared by maceration. The EtOH extract was predominated by the presence of rutin (4280.20 μg g−1) and p-coumaric acid (3044.01 μg g−1) while the highest accumulation of kaempferol-3-glucoside (1537.38 μg g−1), caffeic acid (130.13 μg g−1) and 4-hydroxy benzoic acid (465.93 μg g−1) was recorded in the 70% EtOH, aqueous, and EtOAc extracts, respectively. The EtOH (46.86 mg TE/g) and 70% EtOH (46.33 mg TE/g) extracts displayed the highest DPPH radical scavenging result. Both these extracts, along with the aqueous one, exerted the highest ABTS radical scavenging result (73.03–73.56 mg TE/g). The EtOH and 70% EtOH extracts revealed the most potent anti-AChE (2.66 and 2.64 mg GALAE/g) and anti-glucosidase (1.07 and 1.09 mmol ACAE/g) activities. The aqueous extract was the most efficacious in inhibiting the proliferation of prostate cancer (DU-145) cells with an IC50 of 8.71 μg/mL and a Selectivity Index of 3.7. In conclusion, this study appraised the use of V. diversifolium aerial parts as a potential therapeutic source for future development of phytopharmaceuticals that target specific oxidative stress-linked diseases including diabetes, cancer, cardiovascular disease, and Alzheimer’s disease among others.

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Section: Resultsmentioning

confidence: 99%

Elucidating the chemical profile and biological studies of Verbascum diversifolium Hochst. extracts

Yagi,

Nilofar,

Uba

et al. 2024

Front. Pharmacol.

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Targeting Yes‐Associated Protein (YAP) in Breast Cancer: In Silico Molecular Dynamics, Luminescence‐Based In Vitro, and In Vivo Validation of Rauvolfia tetraphylla‐Derived Inhibitors

Balavaishnavi,

Kamaraj,

Nithya

et al. 2024

Luminescence

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The study aims to elucidate the pharmacological mechanism of Rauvolfia tetraphylla against breast cancer through a comprehensive, multi‐faceted approach. This includes molecular docking, molecular dynamics, and experimental validation. Initial screening via ADME analysis and network pharmacology identified key compounds and potential targets. Protein–protein interaction (PPI) network analysis pinpointed Yes‐associated protein‐1 (YAP) as a crucial target. Molecular docking revealed that three compounds—ajmaline, reserpine, and serpentine—exhibited strong binding affinities with YAP, with scores of −6.5 to −6.7 kcal/mol. Molecular dynamics simulations were conducted to assess the stability of these interactions further. Experimental validation showed R. tetraphylla inhibited breast cancer cell proliferation, with an IC50 of 348.69 μg/mL, while demonstrating cytoprotective effects on Vero cells (IC50: 1056.23 μg/mL). Migration assays indicated an 88.5% reduction in cell migration, and increased ROS levels signaled elevated stress in cancer cells. Apoptosis was confirmed by AO/EtBr staining. In vivo validation in a DMBA‐induced mouse model confirmed significant tumor growth inhibition, supported by changes in YAP expression and histopathological analysis. These findings highlight R. tetraphylla as a promising therapeutic candidate against breast cancer, offering insights into its mechanisms and potential for future drug development and clinical applications.

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Synthesis of Silver Nanoparticles Using Camellia sinensis Leaf Extract: Promising Particles for the Treatment of Cancer and Diabetes

Hosen,

Rahman,

Rahman

et al. 2024

Chemistry & Biodiversity

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Both diabetes and cancer pose significant threats to public health. To overcome these challenges, nanobiotechnology offers innovative solutions for the treatment of these diseases. However, the synthesis of nanoparticles can be complex, costly and environmentally toxic. Therefore, in this study, we successfully synthesized Camellia sinensis silver nanoparticles (CS‐AgNPs) biologically from methanolic leaf extract of C. sinensis and as confirmed by the visual appearance which exhibited strong absorption at 456 nm in UV‐visible spectroscopy. The fourier transform infrared spectroscopy (FTIR) analysis revealed that phytochemicals of C. sinensis were coated with AgNPs. Scanning electron microscopy (SEM) analysis showed the spherical shape of CS‐AgNPs, with a size of 15.954 nm, while X‐ray diffraction spectrometry (XRD) analysis detected a size of 20.32 nm. Thermogravimetric analysis (TGA) indicated the thermal stability of CS‐AgNPs. The synthesized CS‐AgNPs significantly inhibited the ehrlich ascites carcinoma (EAC) cell growth with 53.42±1.101 %. The EAC cell line induced mice exhibited increased level of the serum aspartate aminotransferase (AST), alanine transaminase (ALT), and alkaline phosphatase (ALP), however this elevated serum parameter significantly reduced and controlled by the treatment with CS‐AgNPs. Moreover, in a streptozotocin‐induced diabetic mice model, CS‐AgNPs greatly reduced blood glucose, total cholesterol, triglyceride, low‐density lipoprotein (LDL) and creatinine levels. These findings highlight that the synthesized CS‐AgNPs have significant anticancer and antidiabetic activities that could be used as promising particles for the treatment of these major diseases. However, pre‐clinical and clinical trial should be addressed before use this particles as therapeutics agents.

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Molecular docking and dynamics simulation approach of Camellia sinensis leaf extract derived compounds as potential cholinesterase inhibitors

Cited by 9 publications

References 40 publications

Elucidating the chemical profile and biological studies of Verbascum diversifolium Hochst. extracts

Elucidating the chemical profile and biological studies of Verbascum diversifolium Hochst. extracts

Targeting Yes‐Associated Protein (YAP) in Breast Cancer: In Silico Molecular Dynamics, Luminescence‐Based In Vitro, and In Vivo Validation of Rauvolfia tetraphylla‐Derived Inhibitors

Synthesis of Silver Nanoparticles Using Camellia sinensis Leaf Extract: Promising Particles for the Treatment of Cancer and Diabetes

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