STUDY OF In-silico ADMET, MOLECULAR DOCKING, AND STABILITY POTENTIAL OF SYNTHESIZED NOVEL TETRAZOLE BEARING CURCUMIN DERIVATIVES AND EVALUATION OF THEIR ANTICANCER POTENTIAL ON PANC-1 CELL LINES

IF 0.5 Q4 EDUCATION & EDUCATIONAL RESEARCH Rasayan Journal of Chemistry Pub Date : 2023-01-01 DOI:10.31788/rjc.2023.1618114
G. Krishnamurthy, Lairikyengbam Deepti Roy, J. Kumar, P. Gour, S. Arland, M. Prabu, Srinivasa Gr, Shreenivas Mt
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引用次数: 1

Abstract

Amplified expression of mutations in proteins is an important hallmark of malignant cancer. In all RAS-mutant human cancers, pancreatic ductal adenocarcinoma (PDAC) is considered the most RAS-fanatic cancer, with a frequency of 100% KRAS (Kirsten rat sarcoma virus) mutation. In the present work, curcumin, a dietary phytochemical, was used to design a series of novel curcumin analogues aiming to regulate KRAS protein. The molecular docking study revealed the ligand efficacy and binding affinity of designed curcumin analogues against target proteins. Drug-like behaviour and ADMET (absorption, distribution, metabolism, excretion, and toxicity) prediction of identified molecules were done, and most of the pharmacokinetic parameters were found to be quite satisfactory and within an acceptable range. Three of the most potent drug candidates have been synthesized and characterized by FTIR, 1HNMR, and LC-MS spectral analysis. Results of the in vitro anti-proliferative activities of curcumin analogues showed persuasive anticancer activity against the PANC-1 cell lines. The present study will be helpful in exploring the new series of cogent curcumin analogues as anticancer agents.
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新型含四氮唑姜黄素衍生物的硅合成、分子对接和稳定性研究及其在PANC-1细胞系上的抗癌潜力评价
蛋白突变的扩增表达是恶性肿瘤的一个重要标志。在所有ras突变的人类癌症中,胰腺导管腺癌(PDAC)被认为是最容易发生ras的癌症,KRAS(克尔斯滕大鼠肉瘤病毒)突变的频率为100%。本研究利用膳食植物化学物质姜黄素设计了一系列新的姜黄素类似物,旨在调节KRAS蛋白。分子对接研究揭示了设计的姜黄素类似物对靶蛋白的配体功效和结合亲和力。对鉴定的分子进行了类药行为和ADMET(吸收、分布、代谢、排泄和毒性)预测,发现大多数药代动力学参数相当令人满意,在可接受的范围内。三种最有效的候选药物已经合成并通过FTIR, 1HNMR和LC-MS光谱分析进行了表征。姜黄素类似物的体外抗增殖活性结果表明,姜黄素类似物对PANC-1细胞系具有较强的抗肿瘤活性。本研究将有助于探索姜黄素类似物抗癌的新系列。
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来源期刊
Rasayan Journal of Chemistry
Rasayan Journal of Chemistry Energy-Energy (all)
CiteScore
1.90
自引率
0.00%
发文量
196
期刊介绍: RASĀYAN Journal of Chemistry [RJC] signifies a confluence of diverse streams of chemistry to stir up the cerebral powers of its contributors and readers. By introducing the journal by this name, we humbly intent to provide an open platform to all researchers, academicians and readers to showcase their ideas and research findings among the people of their own fraternity and to share their vast repository of knowledge and information. The journal seeks to embody the spirit of enquiry and innovation to augment the richness of existing chemistry literature and theories. We also aim towards making this journal an unparalleled reservoir of information and in process aspire to inculcate and expand the research aptitude.
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