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探索取代四唑并喹唑啉：生物活性、分子对接分析及抗乳腺癌MCF7/HER2效应

Exploring Substituted Tetrazoloquinazoline: Biological Activities, Molecular Docking Analysis, and Anti-Breast Cancer MCF7/HER2 Effects.

作者信息

Frimayanti Neni, Ikhtiarudin Ihsan, Dona Rahma, Oktarizal Rahul, Nurfatimah Aprilia Cindy

机构信息

Department of Pharmacy Sekolah Tinggi Ilmu Farmasi Riau, Jalan Kamboja, Simpang Baru, Pekanbaru 28293, Indonesia.

Department of Chemistry Faculty of Mathematics and Natural Science Universitas Riau, Pekanbaru, Indonesia.

出版信息

Adv Pharmacol Pharm Sci. 2024 Aug 28;2024:6952142. doi: 10.1155/2024/6952142. eCollection 2024.

DOI:10.1155/2024/6952142
PMID:39234574
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11374424/
Abstract

Breast cancer is a condition where breast tissue cells grow uncontrollably. Various natural and synthesized compounds, such as quinazoline, have been studied for their potential as anticancer agents. Quinazoline derivatives have shown diverse bioactivities, including antimalarial, antifungal, antimicrobial, and anticancer properties. This research aims to synthesize substituted tetrazoloquinazoline and evaluate its potential as an anticancer agent using molecular docking studies with the Molecular Operating Environment (MOE) software. Furthermore, molecular dynamic was also performed to analyze the binding stability of this protein-ligand complex. Additionally, the physicochemical and pharmacokinetic properties of quinazoline compounds were assessed using the website https://www.swissadme.ch. The cytotoxic activity of the compounds was evaluated using the MTT assay. The docking results revealed that substituted tetrazoloquinazoline exhibited a significantly different range of binding free energy compared to the positive control. Moreover, the substituted tetrazoloquinazoline compounds comply with Lipinski's Rule of Five (Ro5), indicating that they are easily absorbable and have good permeability. The cytotoxic activity of the compounds was found to have an IC value of >1000 ppm, classifying them as noncytotoxic. It therefore paved the way for the discovery of promising next-generation drugs against breast cancer.

摘要

乳腺癌是一种乳腺组织细胞不受控制地生长的病症。各种天然和合成化合物，如喹唑啉，已被研究其作为抗癌剂的潜力。喹唑啉衍生物已显示出多种生物活性，包括抗疟疾、抗真菌、抗菌和抗癌特性。本研究旨在合成取代的四唑并喹唑啉，并使用分子操作环境（MOE）软件通过分子对接研究评估其作为抗癌剂的潜力。此外，还进行了分子动力学分析该蛋白质 - 配体复合物的结合稳定性。此外，使用网站https://www.swissadme.ch评估喹唑啉化合物的物理化学和药代动力学性质。使用MTT法评估化合物的细胞毒性活性。对接结果显示，与阳性对照相比，取代的四唑并喹唑啉表现出显著不同范围的结合自由能。此外，取代的四唑并喹唑啉化合物符合Lipinski的五规则（Ro5），表明它们易于吸收且具有良好的渗透性。发现这些化合物的细胞毒性活性的IC值>1000 ppm，将它们归类为无细胞毒性。因此，这为发现有前景的下一代抗乳腺癌药物铺平了道路。

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