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Identification of Glucose-6-Phosphate Dehydrogenase (G6PD) Inhibitors by Cheminformatics Approach. 葡萄糖-6-磷酸脱氢酶(G6PD)抑制剂的化学信息学鉴定
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056445
Srilatha Mundla, Madhu Sudhana Saddala

Glucose-6-phosphate dehydrogenase (G6PD) is an essential enzyme in the pentose phosphate pathway (PPP), a critical glucose metabolism pathway linked to cancer cell proliferation and metastasis. Inhibiting the PPP presents a promising approach to cancer treatment. The G6PD enzyme structure was obtained from the Protein Data Bank (PDB). The active site responsible for NADP+ binding was identified and used for structure-based pharmacophore design. This pharmacophore model was applied to the ZINC database to screen for small molecules. Molecular docking was accomplished using AutoDock Vina, and protein-ligand interactions were analyzed. Additionally, compounds were validated based on in silico ADMET properties to select the most promising candidates. A comprehensive screening and docking procedure identified several potential G6PD inhibitors. These compounds showed favorable interactions with the active site and met the criteria for optimal ADMET properties. The newly proposed G6PD inhibitors, with their potential to revolutionize cancer therapy, could serve as lead molecules for further research and development, inspiring the audience about the possibilities in cancer therapy.

葡萄糖-6-磷酸脱氢酶(glucose -6-phosphate dehydrogenase, G6PD)是戊糖磷酸途径(pentose phosphate pathway, PPP)中的一种必需酶,是与癌细胞增殖和转移相关的关键葡萄糖代谢途径。抑制PPP是一种很有希望的癌症治疗方法。从蛋白质数据库(Protein Data Bank, PDB)中获得G6PD酶的结构。确定了NADP+结合的活性位点,并将其用于基于结构的药效团设计。将该药效团模型应用于锌数据库中筛选小分子。利用AutoDock Vina完成分子对接,并分析蛋白质与配体的相互作用。此外,化合物基于硅ADMET特性进行验证,以选择最有希望的候选化合物。综合筛选和对接过程确定了几种潜在的G6PD抑制剂。这些化合物与活性位点表现出良好的相互作用,符合最佳ADMET性质的标准。新提出的G6PD抑制剂具有彻底改变癌症治疗的潜力,可以作为进一步研究和开发的先导分子,激发观众对癌症治疗的可能性。
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引用次数: 0
Machine Learning Approaches for Neuroblastoma Risk Prediction and Stratification. 神经母细胞瘤风险预测和分层的机器学习方法。
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056447
Ramakrishna Vadde, Manoj Kumar Gupta

Machine learning (ML) holds great promise in advancing risk prediction and stratification for neuroblastoma, a highly heterogeneous pediatric cancer. By utilizing large-scale biological and clinical data, ML models can detect complex patterns that traditional approaches often overlook, enabling more personalized treatments and better patient outcomes. Various ML techniques, such as support vector machines, random forests, and deep learning, have shown superior performance in predicting survival, relapse, and treatment responses in neuroblastoma patients compared to conventional methods. However, challenges like limited data size, model interpretability, data variability, and difficulties in clinical integration hinder broader adoption. Additionally, ethical concerns related to bias and privacy must be addressed. Future work should focus on improving data quality, enhancing model transparency, and conducting thorough clinical validation. With these advancements, ML has the potential to revolutionize neuroblastoma care by refining early diagnosis, risk assessment, and therapeutic decision-making.

机器学习(ML)在推进神经母细胞瘤(一种高度异质性的儿科癌症)的风险预测和分层方面具有很大的前景。通过利用大规模的生物学和临床数据,机器学习模型可以检测传统方法经常忽略的复杂模式,从而实现更个性化的治疗和更好的患者结果。与传统方法相比,各种ML技术,如支持向量机、随机森林和深度学习,在预测神经母细胞瘤患者的生存、复发和治疗反应方面表现出了优越的性能。然而,有限的数据规模、模型可解释性、数据可变性和临床整合困难等挑战阻碍了更广泛的采用。此外,必须解决与偏见和隐私有关的道德问题。未来的工作应侧重于提高数据质量,增强模型透明度,并进行彻底的临床验证。有了这些进步,ML有可能通过改进早期诊断、风险评估和治疗决策来彻底改变神经母细胞瘤的治疗。
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引用次数: 0
Interaction of Heat Shock Protein 90 (HSP90), Ganetespib, and 5-Fluorouracil by Computational Approach for Colorectal Cancer Therapy. 热休克蛋白90 (HSP90)、Ganetespib和5-氟尿嘧啶在结直肠癌治疗中的相互作用的计算方法
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056394
Yuvasri Golivi, Santosh Kumar Behera, Afroz Alam, Sujatha Peela

The heat shock protein 90 kDa (HSP90) is highly conserved across diverse species, including humans, and upregulated in various cancers. As a result, it has been identified as a promising target for advancing anticancer medicine. The introduction of combinatorial chemistry in drug discovery has emphasized the need to develop new technologies in screening, designing, decoding, synthesizing, and screening combinatorial drug libraries. The current investigation was carried out to report improved inhibition efficacy of ganetespib, fluorouracil (5-FU), and its combinatorial drug treatment (ganetespib + 5-FU) against the HSP90 molecular chaperone through an in silico approach. Both drugs and their combination are ATP-competitive inhibitors; they inhibit the HSP90α N-terminal and block the ATP binding site. The structural and functional basis and their combination were confirmed through molecular docking interaction with HSP90α. The inhibitors' conformational effects and their combination against the HSP90α protein were studied using powerful MD simulations. The key interacting residues of HSP90α with ganetespib, 5-FU, and ganetespib + 5-FU were identified via energy binding calculations and molecular dynamics. This study is the first to offer atomistic insights into the interaction between ganetespib, 5-FU, and ganetespib + 5-FU with the HSP90α protein N-terminal domain. The results of our in silico study will open better avenues for developing potential cancer inhibitors in the near future.

热休克蛋白90kda (HSP90)在包括人类在内的多种物种中高度保守,并在多种癌症中上调。因此,它已被确定为推进抗癌药物的一个有希望的目标。药物发现中组合化学的引入强调了在筛选、设计、解码、合成和筛选组合药物文库方面开发新技术的必要性。本研究旨在通过计算机方法报告ganetespib、氟尿嘧啶(5-FU)及其联合药物治疗(ganetespib + 5-FU)对HSP90分子伴侣的抑制效果。这两种药物及其联合使用都是atp竞争性抑制剂;它们抑制HSP90α n端并阻断ATP结合位点。通过与HSP90α的分子对接作用,确定了其结构和功能基础及其组合。利用强大的MD模拟研究了抑制剂对HSP90α蛋白的构象效应及其联合作用。通过能量结合计算和分子动力学鉴定了HSP90α与ganetespib、5-FU和ganetespib + 5-FU的关键相互作用残基。这项研究首次从原子角度深入研究了ganetespib、5-FU和ganetespib + 5-FU与HSP90α蛋白n端结构域之间的相互作用。我们的计算机研究结果将在不久的将来为开发潜在的癌症抑制剂开辟更好的途径。
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引用次数: 0
Molecular Docking: An Emerging Tool for Target-Based Cancer Therapy. 分子对接:靶向肿瘤治疗的新兴工具。
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056533
Pavithra Uppathi, Suraj Rajakumari, Kallimakula Venkareddy Saritha

Molecular docking is a structure-based computational technique that plays a major role in drug discovery. Molecular docking enhances the efficacy of determining the metabolic interaction between two molecules, i.e., the small molecule (ligand) and the target molecule (protein), to find the best orientation of a ligand to its target molecule with minimal free energy in forming a stable complex. By stimulating drug-target interactions, docking helps identify small molecules that might inhibit cancer-promoting proteins, aiding in the development of novel targeted therapies. Molecular docking enables researchers to screen vast reorganization, identifying potential anti-cancer drugs with enhanced specificity and reduced toxicity. The growing importance of molecular docking underscores its potential to revolutionize cancer treatment by accelerating the identification of novel drugs and improving clinical outcomes. As a wide approach, this computational drug design technique can be considered more effective and timesaving than other cancer treatment methods. In this review, we showcase brief information on the role of molecular docking and its importance in cancer research for drug discovery and target identification. Therefore, in recent years, it can be concluded that molecular docking can be scrutinized as one of the novel strategies at the leading edge of cancer-targeting drug discovery.

分子对接是一种基于结构的计算技术,在药物发现中起着重要作用。分子对接提高了确定小分子(配体)和靶分子(蛋白质)两分子之间代谢相互作用的效率,以最小的自由能找到配体与靶分子的最佳取向,形成稳定的配合物。通过刺激药物靶标相互作用,对接有助于识别可能抑制促癌蛋白的小分子,有助于开发新的靶向治疗方法。分子对接使研究人员能够筛选大量重组,识别具有增强特异性和降低毒性的潜在抗癌药物。分子对接日益增长的重要性强调了它通过加速新药的鉴定和改善临床结果来彻底改变癌症治疗的潜力。作为一种广泛的方法,这种计算药物设计技术可以被认为比其他癌症治疗方法更有效和节省时间。在本文中,我们简要介绍了分子对接在癌症研究中的作用及其在药物发现和靶点鉴定中的重要性。因此,近年来,分子对接可以被视为癌症靶向药物发现的前沿新策略之一。
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引用次数: 0
Molecular Dynamics of Adenomatous Polyposis Coli (APC) Protein and Its Inhibitors: A Special Insight to Colorectal Cancer. 大肠腺瘤性息肉病(APC)蛋白及其抑制剂的分子动力学:结直肠癌的特殊见解。
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.v30.i1.110
Rina Kumari, Dilip Ghava, Rajeshwari Rathod, Amrita Kumari Panda, Sunil Kumar, Santosh Kumar Behera

Colorectal cancer (CRC) initiates in colon or rectum is named as colon or rectal cancer, based on the site of inception. Various genetic alterations responsible for CRC include several signaling pathways. The Wingless/Wnt signaling pathway is the vital pathway which involved in the cancer pathogenesis. The hallmark of human CRC is adenomatous polyposis coli (APC), a negative regulator of the Wnt pathway. Mutations in the APC gene is a critical event in the development of human CRC which may lead to overexpression and stabilization of β-catenin that enters into the nucleus and helps in cancer cell proliferation. Significant obstacles to the therapeutic intervention of the Wnt signaling system still exist, despite promising approaches for the development of anti-cancer medicines targeting this route. The advent of computational techniques for cancer diagnosis, prognosis, and drug development has spurred the researchers to explore CRC at an early stage. This report had unzipped the importance of APC in Wnt signaling pathway associated with current advances and challenges in drug discovery for CRC. A combinatorial computational approach identified the potential anti-cancerous drug among XL888, 5-bromouracil, 5-fluorouracil, and Ganetespib against APC which is often treated as gatekeeper of CRC. This in silico investigation revealed Ganetespib as a potential anti-cancerous drug against APC for CRC therapeutics, which will be an alternative to chemotherapy. In vitro and in vivo studies are needed further to confirm the efficiency and evaluate potency of Ganetespib against the target.

结直肠癌(Colorectal cancer, CRC)起源于结肠或直肠,根据其发病部位命名为结肠或直肠癌。导致结直肠癌的各种基因改变包括几种信号通路。无翼/Wnt信号通路是参与肿瘤发生的重要信号通路。人类结直肠癌的标志是大肠腺瘤性息肉病(APC),它是Wnt通路的负调节因子。APC基因的突变是人类结直肠癌发展过程中的一个关键事件,它可能导致β-catenin的过表达和稳定,而β-catenin进入细胞核,帮助癌细胞增殖。尽管针对Wnt信号系统的抗癌药物的开发有希望,但对Wnt信号系统的治疗干预仍然存在重大障碍。用于癌症诊断、预后和药物开发的计算技术的出现促使研究人员在早期阶段探索结直肠癌。本文综述了APC在Wnt信号通路中的重要性,以及目前CRC药物研发的进展和挑战。通过组合计算方法确定XL888、5-溴脲嘧啶、5-氟尿嘧啶和Ganetespib对APC的潜在抗癌药物,APC通常被视为结直肠癌的看门人。这项计算机研究显示,Ganetespib作为一种潜在的抗癌药物,可用于结直肠癌的APC治疗,将成为化疗的替代方案。需要进一步的体外和体内研究来证实Ganetespib对靶点的有效性和效力。
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引用次数: 0
Targeting Breast Adenocarcinoma with Grangea maderaspatana Natural Compounds: A Molecular Docking and Pharmacokinetic Study. 黄芪天然化合物靶向乳腺腺癌:分子对接及药代动力学研究。
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056639
Suraj Rajakumari, Pavithra Uppathi, Kallimakula Venkareddy Saritha

Millions of women worldwide have breast cancer, a common and possibly fatal illness according to WHO Reports. A genetic mutation usually causes breast adenocarcinomas. Only 5-10% of cancers are induced by genetic mutations that develop with age, and the "wear and tear" of general life causes 85-90% of breast cancers. There are not many FDA-approved treatments available on the market right now, but those that have extreme toxicity and side effects restrict their use. Consequently, it is essential to use alternative medications to prevent breast cancer. The Grangea maderaspatana plant has a variety of natural chemicals that have been selected for their therapeutic characteristics. These properties include cytotoxicity, antispasmodic, anti-inflammatory, sedative, anti-flatulent, antipyretic, antidiarrheal, antioxidant, estrogenicity, and anti-implantation activity. The whole plant has been used in folk medicine since the classical era to treat an assortment of illnesses. However, using molecular docking, we evaluated the interactions between the natural substances of Grangea maderaspatana and the breast adenocarcinoma receptor (PDB-1M17). Two reference medications, anastrozole and tamoxifen, are utilized to investigate drug similarity and comparability. The compound - (-) Frullanolide has showed aromatase inhibitor (estrogen blocker) efficacy as tamoxifen and anastrozole, which is utilized in the treatment of breast cancer. Given their favorable pharmacokinetics (ADMET) characteristics, the majority of these substances show promise as therapeutic candidates for breast adenocarcinoma. The findings from this research could aid in the development of new and efficient treatment options for breast cancer, potentially improving patient outcomes and standards of living.

根据世界卫生组织的报告,全世界有数百万妇女患有乳腺癌,这是一种常见且可能致命的疾病。基因突变通常会导致乳腺腺癌。只有5-10%的癌症是由随着年龄增长而发生的基因突变引起的,而85-90%的乳腺癌是由日常生活的“磨损”引起的。目前市场上获得fda批准的治疗方法并不多,但那些具有极端毒性和副作用的治疗方法限制了它们的使用。因此,必须使用替代药物来预防乳腺癌。Grangea maderaspatana植物具有多种天然化学物质,这些化学物质因其治疗特性而被选中。这些特性包括细胞毒性、抗痉挛、抗炎、镇静、抗胀气、解热、止泻、抗氧化、雌性激素和抗着床活性。自古典时代以来,整个植物一直被用于民间医学,以治疗各种疾病。然而,通过分子对接,我们评估了Grangea maderaspatana天然物质与乳腺腺癌受体(PDB-1M17)之间的相互作用。两种参考药物阿那曲唑和他莫昔芬被用来调查药物的相似性和可比性。化合物- (-)frulanolide已显示出与他莫昔芬和阿那曲唑一样的芳香酶抑制剂(雌激素阻滞剂)功效,用于治疗乳腺癌。鉴于其良好的药代动力学(ADMET)特性,这些物质中的大多数显示出有望作为乳腺腺癌的治疗候选者。这项研究的发现可能有助于开发新的、有效的乳腺癌治疗方案,有可能改善患者的治疗效果和生活水平。
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引用次数: 0
In Silico Analysis of Anti-Cancer Activity of Exopolysaccharide Isolated from Novel Pseudolagarobasidium acaciicola through Mass Production, Gel Permeation Separation, and Compositional Analysis. 通过大规模生产、凝胶渗透分离和成分分析对新型金针菇外多糖抗癌活性的硅晶分析。
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056496
Smita Behera, Nibha Gupta

Bacteria, fungi, and algae are examples of microorganisms that synthesize polysaccharides, which are macromolecules that belong to the carbohydrate class. Production of polysaccharides represents an alternative to chemical and plant-derived compounds that could be used for human well-being which requires implementation of different methods standardized during the extraction and purification process. In the current investigation, Pseudolagarobasidium acaciicola, a novel fungal source of exopolysaccharide (EPS) was used which produced 2773.23 ± 100.39 mg/L when cultured under pre-optimized composed medium for 7 days under submerged culture conditions. Biochemical estimation of crude polysaccharides revealed the presence of carbohydrates, protein, reducing sugar, least phenolics and no flavonoids. Partially purified EPS (ppEPS) was subjected to monosaccharide analysis, molecular weight determination and structural confirmation using FTIR and LCMS analysis. The presence of maltose, fructose, xylose, galactose, glucose, raffinose and sorbose was evident in the ppEPS using HPTLC at 285 nm, with molecular weight of dextran 70 (tentative). Characterization revealed the presence of functional groups including -OH, -COO, C-O-C and C-O with compounds like cellulose, phosphate and 3'-Sialyl-N-acetyllactosamine with glycan as the main structural form. Hence, our hypothesis is: the fungal strain may be used as a novel source of glycan and explore more possibilities for enhanced recovery of EPS important for further drug discovery and formulation programs. Based on existing research on the anti-cancerous characteristics of β-Glycans, an in silico study was carried out, which suggested that β-Glycans may operate more potent against its receptor CLEC7A than the oral chemotherapy drug imatinib.

细菌、真菌和藻类是合成多糖的微生物的例子,多糖是属于碳水化合物类的大分子。多糖的生产是化学和植物衍生化合物的一种替代品,可用于人类福祉,这需要在提取和纯化过程中实施不同的标准化方法。本实验以一种新型的胞外多糖(EPS)真菌为研究对象,在预先优化的组合培养基中培养7 d,产生2773.23±100.39 mg/L。对粗多糖进行生化分析,发现多糖中含有碳水化合物、蛋白质、还原糖,酚类物质最少,不含黄酮类化合物。部分纯化的EPS (pepps)进行单糖分析、分子量测定和FTIR和LCMS结构鉴定。在285 nm的HPTLC下发现了麦芽糖、果糖、木糖、半乳糖、葡萄糖、棉子糖和山梨糖的存在,分子量为葡聚糖70(推测)。表征表明,以聚糖为主要结构形式的纤维素、磷酸盐和3′-唾液酰- n -乙酰乳胺等化合物存在-OH、-COO、C-O- c和C-O等官能团。因此,我们的假设是:该真菌菌株可能作为一种新的聚糖来源,并探索更多的可能性,以提高EPS的回收率,这对进一步的药物发现和配方计划很重要。基于已有的对β-聚糖抗癌特性的研究,我们进行了一项硅片研究,结果表明β-聚糖对其受体CLEC7A的作用可能比口服化疗药物伊马替尼更有效。
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引用次数: 0
Coralyne Targets the Catalytic Domain of MMP9: An In Silico and In Vitro Investigation. Coralyne靶向MMP9的催化结构域:一个硅和体外研究。
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056393
Rahul Kumar Vempati, Rama Rao Malla

Coralyne (COR) is a protoberberine-like isoquinoline alkaloid, and it is known for double-stranded (ds) DNA intercalation and topoisomerase inhibition. It can also sensitize cancer cells through various mechanisms. COR reduces the proliferation and migration of breast cancer cells by inhibiting the expression and activity of matrix metalloproteinase 9 (MMP9). However, the mechanism involved in the inhibitory activity of COR on MMP9 is not known. In the present study, in silico docking studies showed that COR binds to the active site of MMP9 catalytic domain (MMP9-CD) with considerable affinity. The binding affinity of COR to the MMP9-CD, estimated by three different web servers: CB Dock, Seam Dock, and PyRx, was found to be either -7.4 or -7.5 kcal/mol. Another web server that is routinely used for docking studies, Docking Server, has predicted a binding affinity of -5.9 kcal/mol. All four docking servers predicted the same binding site for COR within the MMP9-CD. Corroborating our docking results, molecular dynamic simulation studies have also shown that COR interacts with the same key active site amino acid residues of the MMP9-CD that are essential for its proteolytic function. Molecular mechanics with generalized born and surface area (MMGBSA) calculations using Schrodinger's prime module have shown that the binding free energy with which COR binds to MMP9 is -50 kcal/mol. It inhibited activity of recombinant human MMP9 activity and induced significant cytotoxicity and reduced the proliferation of MDA-MB 468 cells. Overall, our in silico and in vitro experiments show that COR potentially inhibits the activity of MMP9 by directly binding to the active site of its catalytic domain and possibly inhibits proliferation of MDA-MB 468 cells.

Coralyne (COR)是一种类似于原小檗碱的异喹啉类生物碱,具有嵌入双链DNA和抑制拓扑异构酶的功能。它还可以通过各种机制使癌细胞敏感。COR通过抑制基质金属蛋白酶9 (matrix metalloproteinase 9, MMP9)的表达和活性,减少乳腺癌细胞的增殖和迁移。然而,COR对MMP9的抑制作用机制尚不清楚。在本研究中,硅对接研究表明,COR以相当的亲和力结合到MMP9催化结构域的活性位点(MMP9- cd)。通过三个不同的web服务器:CB Dock、Seam Dock和PyRx估计,COR与MMP9-CD的结合亲和力为-7.4或-7.5 kcal/mol。另一个经常用于对接研究的web服务器,对接服务器,已经预测了-5.9 kcal/mol的结合亲和力。所有四个对接服务器都预测了MMP9-CD中COR的相同结合位点。分子动力学模拟研究也证实了我们的对接结果,表明COR与MMP9-CD的相同关键活性位点氨基酸残基相互作用,这些氨基酸残基对其蛋白水解功能至关重要。利用薛定谔素数模进行广义出生和表面积(MMGBSA)计算的分子力学结果表明,COR与MMP9的结合自由能为-50 kcal/mol。抑制重组人MMP9活性,诱导显著的细胞毒性,降低MDA-MB 468细胞的增殖。总之,我们的硅和体外实验表明,COR可能通过直接结合MMP9催化结构域的活性位点抑制MMP9的活性,并可能抑制MDA-MB 468细胞的增殖。
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引用次数: 0
Investigation of Benzimidazole Derivatives in Molecular Targets for Breast Cancer Treatment: A Comprehensive Review. 苯并咪唑衍生物治疗乳腺癌分子靶点的研究综述
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.2024056541
Pratima Katiyar, Kalpana, Aditi Srivastava, Chandra Mohan Singh

This article provides a basic summary of computational research on benzimidazole and its molecular targets in breast cancer (BC) drug discovery. The drug development process is streamlined, expenses are decreased, and the possibility of finding successful therapies for this difficult illness is increased with the use of computational tools. The utilization of benzimidazole derivatives in medication research and discovery is discussed, along with the results of benzimidazole derivative-related clinical trials conducted against blood cancer during the previous five years. Additionally, it includes analysis of changes in structure and how they affect pharmacology. The structure-based method and other computational tools used in drug development are also covered, as well as the importance of structural information such as stereochemistry, physiological action, and the use of spectroscopic methods like NMR and X-ray crystallography in understanding the interactions between bioactive compounds and receptors. The article highlights the potential of benzimidazoles as bioactive heterocyclic molecules with various biological activities, including antimicrobial and anti-cancer properties.

本文对苯并咪唑及其分子靶点在乳腺癌药物发现中的计算研究进行了综述。药物开发过程简化,费用减少,并且通过使用计算工具,为这种困难的疾病找到成功治疗方法的可能性增加。讨论了苯并咪唑衍生物在药物研究和发现中的应用,以及近五年来苯并咪唑衍生物治疗血癌的相关临床试验的结果。此外,它还包括结构变化的分析以及它们如何影响药理学。在药物开发中使用的基于结构的方法和其他计算工具,以及结构信息的重要性,如立体化学,生理作用,以及在理解生物活性化合物和受体之间的相互作用时使用NMR和x射线晶体学等光谱方法。本文强调了苯并咪唑作为具有多种生物活性的杂环分子的潜力,包括抗菌和抗癌特性。
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引用次数: 0
Preface. 前言。
Q4 Biochemistry, Genetics and Molecular Biology Pub Date : 2025-01-01 DOI: 10.1615/CritRevOncog.v30.i1.40
Kallimakula Venkareddy Saritha, Purnachandra Nagaraju Ganji
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引用次数: 0
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Critical Reviews in Oncogenesis
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