The potency of alpha-humulene as HER-2 inhibitor by molecular docking

Putra, I Made Harimbawa; Pratama, I Putu Ari Anggara Catur; Putra, Komang Dian Aditya; Pradnyaswari, G. A. Desya; Laksmiani, Ni Putu Linda

doi:10.51511/pr.19

Cited by 6 publications

(4 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Putra et al investigated α-humu-leneʼs interaction with the overexpressed HER-2 protein using docking methods and shed light on its potential as an antibreast-cancer agent. The in silico molecular docking simulations reveal a binding energy of − 7.50 kcal/mol, affirming its efficacy against breast cancer [52]. As such, its effects within human studies are eagerly awaited, especially as preclinical studies show that α-humulene may have synergistic effects with doxorubicin and other chemotherapeutics [13].…”

Section: Discussionmentioning

confidence: 93%

The Clinical Translation of α-humulene – A Scoping Review

Dalavaye,

Nicholas,

Pillai

et al. 2024

Planta Med

View full text Add to dashboard Cite

α-humulene, a sesquiterpene found in essential oils of various plant species, has garnered interest due to its potential therapeutic applications. This scoping review aims to consolidate α-humulene's evidence base, informing clinical translation and guiding future research directions. A scoping review was conducted of EMBASE, MEDLINE and PubMed databases up to 14th July 2023. All studies describing original research on α-humulene extraction, pre-clinical and clinical research were included for review. Three-hundred and forty articles were analyzed. α-humulene yields ranged from negligible to 60.90% across plant species. In vitro experiments demonstrated cytotoxicity against adenocarcinomas (such as colorectal, pulmonary, breast, prostatic, lung, and ovarian), with varying responses in other cell models Mechanistic insights revealed its involvement in mitochondrial dysfunction, diminished intracellular glutathione levels, and the induction of oxidative stress. In rodent studies, oral administration of α-humulene at 50 mg/kg reduced inflammation markers in paw edema and ovalbumin-induced airway inflammation. Intraperitoneal administration of α-humulene (50-200 mg/kg) exhibited cannabimimetic properties through cannabinoid 1 and adenosine A2a receptors. α-humulene also exhibited a multitude of properties with potential scope for therapeutic utilization. However, there is a paucity of studies which have successfully translated this research into clinical populations with the associated disease. Potential barriers to clinical translation were identified, including yield variability, limited isolation studies, and challenges associated with terpene bioavailability. Consequently, rigorous pharmacokinetic studies and further mechanistic investigations are warranted to effectively uncover the potential of α-humulene.

show abstract

Section: Discussionmentioning

confidence: 93%

The Clinical Translation of α-humulene – A Scoping Review

Dalavaye,

Nicholas,

Pillai

et al. 2024

Planta Med

View full text Add to dashboard Cite

show abstract

“…A molecular docking study of HER-2 (PDB 3PP0) showed that α-humulene has breast anticancer activity with a binding energy of -7.50 kcal/mol (Putra et al, 2022). An in-silico study was also conducted to reveal the anticancer and antidiabetic activity of αhumulene which resulted in the docking score of -6.51 kcal/mol against HER-1 protein (PDB 2ITW) and of -9.09 kcal/mol against α-D-glucopyranose inhibitors (PDB 3A4A) (Devika et al, 2021).…”

Section: Resultsmentioning

confidence: 99%

Molecular Docking of Michelia alba Leaves Active Compounds Against Human Epidermal Growth Factor Receptor 2 (HER-2)

Isman¹,

Pratama²,

Fadlan

2022

Al-Kimia

View full text Add to dashboard Cite

Breast cancer characterized by overexpression of the human epidermal growth factor receptor-2 (HER-2) and is a deadly disease worldwide. Chemotherapy with drugs targeting HER-2 is less effective and shows various drawbacks. This study aimed to study anticancer potential of active compounds contained in Michelia alba through molecular docking against HER-2. The molecular docking study was performed toward HER-2 receptor (PDB: 3PP0) containing 30Q native ligand with MCULE. The results showed that cis-linalool oxide, trans-linalool oxide, linalool, β-elemena, α-humulene, and nerolidol contained in M. alba leaves had lower docking scores than quercetin as control. Nerolidol showed the lowest docking score among all compounds. The active compounds in the leaves of M. alba have the potential as a HER-2 inhibitor in silico.

show abstract

“…The molecular docking study of baicalin and lapatinib was performed as previously reported [9,10]. Briefly, baicalin and lapatinib structures were obtained from https://pubchem.ncbi.nlm.nih.gov/ and optimized using HyperChem 8.The HER-2 protein (PDB ID: 3PP0) containing 03Q native ligand was retrieved from http://www.rcsb.org and they were separated by Chimera 1.10.1.The grid box size and grid center coordinate for validation of the docking protocol and baicalin and lapatinib docking were refer to Putra et al [10]. kcal/mol.…”

Section: Methodsmentioning

confidence: 99%

In silico study of baicalin as an inhibitor of HER-2 receptor in breast cancer

et al. 2022

View full text Add to dashboard Cite

Breast cancer is the second cause of female death in the world. Lapatinib targeting HER-2 is the common inhibitor for breast cancer therapy. This study reports the potential of baicalin as an inhibitor of HER-2 through in silico molecular docking. The study was conducted by structure optimization of baicalin and lapatinib, preparation of HER-2 (PDB ID: 3PP0) target protein, validation of the molecular docking method, and docking of baicalin and lapatinib. The results showed that baicalin had an affinity for HER-2 with a binding energy of -6.0 kcal/mol, while the binding energy of the 03Q native ligand and lapatinib to HER-2 was -4.79 kcal/mol and -3.98 kcal/mol, respectively. This finding indicated that baicalin is a potential breast anticancer through the inhibition of the HER-2 protein.

show abstract

The potency of alpha-humulene as HER-2 inhibitor by molecular docking

Cited by 6 publications

References 11 publications

The Clinical Translation of α-humulene – A Scoping Review

The Clinical Translation of α-humulene – A Scoping Review

Molecular Docking of Michelia alba Leaves Active Compounds Against Human Epidermal Growth Factor Receptor 2 (HER-2)

In silico study of baicalin as an inhibitor of HER-2 receptor in breast cancer

Contact Info

Product

Resources

About