지원사업
학술연구/단체지원/교육 등 연구자 활동을 지속하도록 DBpia가 지원하고 있어요.
커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
초록· 키워드
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Indian spices are well known for their numerous health benefits, flavour, taste, and colour. Recent Advancementsin chemical technology have led to better extraction and identification of bioactive molecules (phytochemicals) from spices. The therapeutic effects of spices against diabetes, cardiac problems, and various cancers has been well established. The present in silico study aims to investigate the binding affinity of 29 phytochemicals from 11 Indian spices with two prominent proteins, BCL3 and CXCL10 involved in invasiveness and bone metastasis of breast cancer. The three-dimensional structures of 29 phytochemicals were extracted from PubChem database. Protein Data Bank was used to retrieve the 3D structures of BCL3 and CXCL10 proteins. The drug-likeness and other properties of compounds were analysed by ADME and Lipinski rule of five (RO5). All computational simulations were carried out using Autodock 4.0 on Windows platform. The proteins were set to be rigid and compounds were kept free to rotate. In-silico study demonstrated a strong complex formation (positive binding constants and negative binding energy ΔG) between all phytochemicals and target proteins. However, piperine and sesamolin demonstrated high binding constants with BCL3 (50.681 × 10³ ㏖<sup>-1</sup>, 137.76 × 10³ ㏖<sup>-1</sup>) and CXCL10 (98.71 × 10³ ㏖<sup>-1</sup>, 861.7 × 10³ ㏖<sup>-1</sup>), respectively. The potential of these two phytochemicals as a drug candidate was highlighted by their binding energy of -6.5 ㎉ ㏖<sup>-1</sup>, -7.1 ㎉ ㏖<sup>-1</sup> with BCL3 and -6.9 ㎉ ㏖<sup>-1</sup>, -8.2 ㎉ ㏖<sup>-1</sup> with CXCL10, respectively coupled with their favourable drug likeliness and pharmacokinetics properties. These findings underscore the potential of piperine and sesamolin as drug candidates for inhibiting invasiveness and regulating breast cancer metastasis. However, further validation through in vitro and in vivo studies is necessary to confirm the in silico results and evaluate their clinical potential.
목차
ABSTRACT
INTRODUCTION
EXPERIMENTAL
RESULTS AND DISCUSSION
CONCLUSION
REFERENCES
SUPPORTING INFORMATION
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