In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer

2021 ◽  
Vol 28 (1) ◽  
Author(s):  
Hezha O. Rasul ◽  
Bakhtyar K. Aziz ◽  
Dlzar D. Ghafour ◽  
Arif Kivrak
2021 ◽  
Vol 1 (1) ◽  
pp. 17
Author(s):  
Ni Ketut Nitya Cahyani ◽  
Wahyu Nadi Eka Putri ◽  
I Kadek Diva Dwivayana ◽  
Ni Putu Dinda Mirayanti ◽  
Ni Putu Linda Laksmiani

Human Epidermal Receptor-2 (HER-2) overexpression is implicated in breast cancer progression; thus, HER-2 is widely used as the target of anticancer therapy. Lapatinib is a drug widely used to inhibit the HER-2 receptor and tyrosine kinase; however, it develops drug resistance. Lutein is promising to be developed as breast cancer therapy. This study aims to determine the mechanism of inhibition of HER-2 receptor overexpression by lutein in silico. Molecular docking was carried out by optimizing the lutein and lapatinib, preparing of protein target HER-2 (PDB ID 3PP0), validating of molecular docking protocol, and docking of lutein and lapatinib on HER-2. The study resulted in the binding energy of -12.37 kcal/mol, while the binding energy of the native ligand and lapatinib to HER-2 was -10.43 kcal/mol and -12.25 kcal/mol, respectively. The binding energy showed that lutein has potential as breast anticancer suggested from the stronger affinity to HER2.


2022 ◽  
Vol 2 (1) ◽  
pp. 19
Author(s):  
I Made Harimbawa Putra ◽  
I Putu Ari Anggara Catur Pratama ◽  
Komang Dian Aditya Putra ◽  
G. A. Desya Pradnyaswari ◽  
Ni Putu Linda Laksmiani

HER-2 overexpression is present in approximately 20% of breast cancer. This research aims to study the interactions of α-humulene to HER-2 protein by using in silico molecular docking. The experiment was carried out by HER-2 protein preparation (PDB ID 3PP0), docking validation, α-humulene optimization, and α-humulene docking. The results showed that α-humulene had binding energy of -7.50 kcal/mol, Van der Waals binding energy of -7.48 kcal/mol, and electrostatic energy of -0.02 kcal/mol. α-Humulene is potential as anti-breast cancer towards HER-2 in silico.


2021 ◽  
Vol 16 (9) ◽  
pp. 1934578X2110317
Author(s):  
Sahar Qazi ◽  
Soumi Das ◽  
Bharat Krushna Khuntia ◽  
Vandna Sharma ◽  
Shruti Sharma ◽  
...  

With the current pandemic of the novel coronavirus disease 2019 (COVID-19) in hand, researchers around the globe are dexterously working to find the best suitable drug candidates and overcome vaccination-related challenges, to achieve efficient control over the second surge of COVID-19. The medical consultants time and again have been reiterating the need to abide by the precautionary steps to prevent the spread of the coronavirus by maintaining social distancing when outside, sanitizing hands regularly, and wearing masks and gloves. They also suggest taking a good and hygienic meal so as to boost immunity. Indians have an inborn nature of using natural spices, food, and medicines in their daily lives. Indian researchers have paid heed to deploy compounds from natural sources to explore potential antiviral agents against COVID-19 as the chances of acquiring side effects are perceived as less, and the efficacy of phytochemicals from medicinal plants is sometimes greater when compared to their synthetic counterparts. In the present study, we performed an in silico molecular docking and molecular dynamic simulation analysis of screened phytochemicals from a comprehensive list of Ayurvedic herbs/functional foods that are present in natural food products against key receptor proteins of severe acute respiratory syndrome coronavirus 2. We found that Aegle marmelos, Vetiveria zizanoides, Moringaolifera, and Punica granatum have antiviral potential to prevent coronavirus infection in the populace.


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