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ISSN 2063-5346
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Molecular docking interaction of naringin against apoptotic proteins and lung cancer associated proteins

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Leelarani Ravilla, Dr. Padmini R
» doi: 10.48047/ecb/2023.12.si4.361

Abstract

Flavonoids have multiple mechanisms of action and are known to be anticancer agents. Furthermore, flavonoids have been shown to inhibit cancer cell initiation, promotion, and progression by regulating various receptors or enzymes and interfering with signal transduction pathways involved in cell proliferation, differentiation, inflammation, angiogenesis, metastasis, apoptosis induction, and multidrug resistance reversal. Flavonoids and their derivatives have the ability to influence the host immune system, which can be useful incancer treatment.The current work attempted to dock naringin, possible anticancer self -therapeutic flavonoid with apoptotic proteins, Bcl-2, Bax, Caspase-3,Caspase-9 and using the Argusdock tool and determine whether naringin might be employed as cancer medicines. Naringin was also docked with EGFR, ALK2, KRAS, ROS1, lung surfactant proteins (SF-A, SF-D), and ACE2 receptor protein to check whether naringin can target lung cancer. The protein structures were obtained from PDB database, the flavonoid structure was drawn using Avogadro software. The interaction between Naringin and various proteins was examined and it was found that the binding energy values were relatively high. In fact, the binding energy value for Caspase-9 was the highest at -11.0565 kcal/mol, suggesting that Naringin has a strong potential to interact with these proteins and potentially impact their activity. The analysis revealed that Naringin had the highest affinity for ROS1 as indicated by the most negative binding energy value (-10.4575 kcal/mol) among all the proteins. On the other hand, the binding energy of Naringin with ALK was found to be the least negative (-8.62789 kcal/mol) among all the proteins, indicating that Naringin has the lowest affinity for ALK.

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