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Roles of Accelerated Molecular Dynamics Simulations in Predictions of Binding Kinetic Parameters. 加速分子动力学模拟在预测结合动力学参数中的作用。
IF 3.3 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/0113895575252165231122095555
Jianzhong Chen, Wei Wang, Haibo Sun, Weikai He

Rational predictions on binding kinetics parameters of drugs to targets play significant roles in future drug designs. Full conformational samplings of targets are requisite for accurate predictions of binding kinetic parameters. In this review, we mainly focus on the applications of enhanced sampling technologies in calculations of binding kinetics parameters and residence time of drugs. The methods involved in molecular dynamics simulations are applied to not only probe conformational changes of targets but also reveal calculations of residence time that is significant for drug efficiency. For this review, special attention are paid to accelerated molecular dynamics (aMD) and Gaussian aMD (GaMD) simulations that have been adopted to predict the association or disassociation rate constant. We also expect that this review can provide useful information for future drug design.

合理预测药物与靶点的结合动力学参数对未来的药物设计具有重要作用。要准确预测药物与靶点的结合动力学参数,必须对靶点进行全面的构象取样。在本综述中,我们主要关注增强采样技术在药物结合动力学参数和停留时间计算中的应用。分子动力学模拟所涉及的方法不仅可用于探测靶标的构象变化,还可用于揭示对药物效率具有重要意义的停留时间计算。在这篇综述中,我们特别关注加速分子动力学(aMD)和高斯 aMD(GaMD)模拟,它们被用来预测结合或解离速率常数。我们还期望本综述能为未来的药物设计提供有用的信息。
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引用次数: 0
Targeting Ferroptosis: A Novel Strategy for the Treatment of Atherosclerosis. 靶向铁蛋白沉积:治疗动脉粥样硬化的新策略。
IF 3.3 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/0113895575273164231130070920
Yifan Zhang, Chengshi Jiang, Ning Meng

Since ferroptosis was reported in 2012, its application prospects in various diseases have been widely considered, initially as a treatment direction for tumors. Recent studies have shown that ferroptosis is closely related to the occurrence and development of atherosclerosis. The primary mechanism is to affect the occurrence and development of atherosclerosis through intracellular iron homeostasis, ROS and lipid peroxide production and metabolism, and a variety of intracellular signaling pathways. Inhibition of ferroptosis is effective in inhibiting the development of atherosclerosis, and it can bring a new direction for treating atherosclerosis. In this review, we discuss the mechanism of ferroptosis and focus on the relationship between ferroptosis and atherosclerosis, summarize the different types of ferroptosis inhibitors that have been widely studied, and discuss some issues worthy of attention in the treatment of atherosclerosis by targeting ferroptosis.

自 2012 年报道铁蛋白沉积症以来,其在各种疾病中的应用前景受到广泛关注,最初是作为肿瘤的治疗方向。最新研究表明,铁蛋白沉积症与动脉粥样硬化的发生和发展密切相关。其主要机制是通过细胞内铁平衡、ROS 和过氧化脂质的产生和代谢以及细胞内多种信号通路影响动脉粥样硬化的发生和发展。抑制铁变态反应可有效抑制动脉粥样硬化的发展,为治疗动脉粥样硬化带来新的方向。在这篇综述中,我们讨论了嗜铁细胞增多症的机制,重点研究了嗜铁细胞增多症与动脉粥样硬化之间的关系,总结了已被广泛研究的不同类型的嗜铁细胞增多症抑制剂,并探讨了以嗜铁细胞增多症为靶点治疗动脉粥样硬化值得关注的一些问题。
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引用次数: 0
Targeting STAT3 Enzyme for Cancer Treatment. 靶向 STAT3 酶治疗癌症
IF 3.3 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/0113895575254012231024062619
Sowmiya Arun, Praveen Kumar Patel, Kaviarasan Lakshmanan, Kalirajan Rajangopal, Gomathi Swaminathan, Gowramma Byran

A category of cytoplasmic transcription factors called STATs mediates intracellular signaling, which is frequently generated at receptors on cell surfaces and subsequently sent to the nucleus. STAT3 is a member of a responsible for a variety of human tumor forms, including lymphomas, hematological malignancies, leukemias, multiple myeloma and several solid tumor types. Numerous investigations have demonstrated constitutive STAT3 activation lead to cancer development such as breast, head and neck, lung, colorectal, ovarian, gastric, hepatocellular, and prostate cancers. It's possible to get a hold of the book here. Tumor cells undergo apoptosis when STAT3 activation is suppressed. This review highlights the STAT3 activation and inhibition which can be used for further studies.

有一类细胞质转录因子被称为 STATs,它们能介导细胞内的信号转导,这种信号转导通常由细胞表面的受体产生,随后被传送到细胞核。STAT3 是导致多种人类肿瘤的因子之一,包括淋巴瘤、血液恶性肿瘤、白血病、多发性骨髓瘤和几种实体瘤类型。大量研究表明,STAT3 的连续激活会导致癌症的发生,如乳腺癌、头颈癌、肺癌、结直肠癌、卵巢癌、胃癌、肝癌和前列腺癌。您可以从这里获得这本书。当STAT3激活被抑制时,肿瘤细胞会发生凋亡。这篇综述重点介绍了STAT3的激活和抑制,可用于进一步的研究。
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引用次数: 0
The Application of MD Simulation to Lead Identification, Vaccine Design, and Structural Studies in Combat against Leishmaniasis - A Review. 将 MD 模拟应用于抗击利什曼病的先导物鉴定、疫苗设计和结构研究 - 综述。
IF 3.3 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/1389557523666230901105231
Saravanan Vijayakumar, Lukkani Laxman Kumar, Subhomoi Borkotoky, Ayaluru Murali

Drug discovery, vaccine design, and protein interaction studies are rapidly moving toward the routine use of molecular dynamics simulations (MDS) and related methods. As a result of MDS, it is possible to gain insights into the dynamics and function of identified drug targets, antibody-antigen interactions, potential vaccine candidates, intrinsically disordered proteins, and essential proteins. The MDS appears to be used in all possible ways in combating diseases such as cancer, however, it has not been well documented as to how effectively it is applied to infectious diseases such as Leishmaniasis. As a result, this review aims to survey the application of MDS in combating leishmaniasis. We have systematically collected articles that illustrate the implementation of MDS in drug discovery, vaccine development, and structural studies related to Leishmaniasis. Of all the articles reviewed, we identified that only a limited number of studies focused on the development of vaccines against Leishmaniasis through MDS. Also, the PCA and FEL studies were not carried out in most of the studies. These two were globally accepted utilities to understand the conformational changes and hence it is recommended that this analysis should be taken up in similar approaches in the future.

药物发现、疫苗设计和蛋白质相互作用研究正迅速朝着常规使用分子动力学模拟(MDS)和相关方法的方向发展。通过分子动力学模拟,可以深入了解已确定的药物靶点、抗体-抗原相互作用、潜在候选疫苗、内在无序蛋白和必需蛋白的动力学和功能。MDS似乎被用于以各种可能的方式对抗癌症等疾病,然而,它在利什曼病等传染病中的应用效果如何,还没有很好的记录。因此,本综述旨在调查 MDS 在防治利什曼病方面的应用情况。我们系统地收集了一些文章,这些文章说明了在与利什曼病有关的药物发现、疫苗开发和结构研究中应用 MDS 的情况。我们发现,在所有审查过的文章中,只有少数研究侧重于通过 MDS 开发利什曼病疫苗。此外,大多数研究都没有进行 PCA 和 FEL 研究。这两项研究是全球公认的了解构象变化的实用工具,因此建议今后在类似的方法中采用这两项分析。
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引用次数: 0
Recent Advancement in Bioactive Chalcone Hybrids as Potential Antimicrobial Agents in Medicinal Chemistry. 作为药物化学中潜在抗菌剂的生物活性查尔酮杂化物的最新进展。
IF 3.8 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/1389557523666230727102606
Anand Maurya, Alka Agrawal

Chalcones are flavonoid-related aromatic ketones and enones generated from plants. The chalcones have a wide range of biological activities, such as anti-tumor, calming, and antimicrobial activities. In the present review, we have focused on the recently published original research articles on chalcones as a unique antibacterial framework in medicinal chemistry. Chalcones are structurally diverse moieties and can be split into simple and hybrid chalcones, with both having core pharmacophore 1,3-diaryl-2-propen-1-one. Chalcones are isolated from natural sources and also synthesized by using various methods. Their structure-activity relationship, mechanisms, and list of patents are also summarized in this paper. This review article outlines the currently published antimicrobial chalcone hybrids and suggests that chalcone derivatives may be potential antimicrobial agents in the future.

查耳酮是植物中产生的与类黄酮相关的芳香酮和烯酮。查耳酮具有广泛的生物活性,如抗肿瘤、镇静和抗菌活性。在本综述中,我们重点介绍了近期发表的有关查耳酮作为药物化学中一种独特抗菌框架的原创性研究文章。查耳酮在结构上具有多样性,可分为简单查耳酮和混合查耳酮,两者的核心药理结构都是 1,3-二芳基-2-丙烯-1-酮。查耳酮可以从天然资源中分离出来,也可以通过各种方法合成。本文还总结了它们的结构-活性关系、作用机制和专利清单。这篇综述文章概述了目前已发表的抗菌查尔酮混合物,并认为查尔酮衍生物在未来可能成为潜在的抗菌剂。
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引用次数: 0
Recent Development of DNA Gyrase Inhibitors: An Update. DNA聚合酶抑制剂的最新进展。
IF 3.3 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/0113895575264264230921080718
Poonam Piplani, Ajay Kumar, Akanksha Kulshreshtha, Tamanna Vohra, Vritti Piplani

Antibiotic or antimicrobial resistance is an urgent global public health threat that occurs when bacterial or fungal infections do not respond to the drug regimen designed to treat these infections. As a result, these microbes are not evaded and continue to grow. Antibiotic resistance against natural and already-known antibiotics like Ciprofloxacin and Novobiocin can be overcome by developing an agent that can act in different ways. The success of agents like Zodiflodacin and Zenoxacin in clinical trials against DNA gyrase inhibitors that act on different sites of DNA gyrase has resulted in further exploration of this target. However, due to the emergence of bacterial resistance against these targets, there is a great need to design agents that can overcome this resistance and act with greater efficacy. This review provides information on the synthetic and natural DNA gyrase inhibitors that have been developed recently and their promising potential for combating antimicrobial resistance. The review also presents information on molecules that are in clinical trials and their current status. It also analysed the SAR studies and mechanisms of action of enlisted agents.

当细菌或真菌感染对治疗这些感染的药物方案没有反应时,抗生素或抗微生物耐药性是一个紧迫的全球公共卫生威胁。因此,这些微生物没有被躲避,并继续生长。通过开发一种可以以不同方式发挥作用的药物,可以克服对环丙沙星和Novobicin等天然和已知抗生素的抗生素耐药性。Zodiflodacin和Zenoxacin等药物在针对作用于DNA旋转酶不同位点的DNA旋转酶抑制剂的临床试验中的成功,导致了对该靶点的进一步探索。然而,由于细菌对这些靶标产生了耐药性,因此非常需要设计能够克服这种耐药性并发挥更大功效的制剂。这篇综述提供了最近开发的合成和天然DNA旋转酶抑制剂的信息,以及它们在对抗抗微生物耐药性方面的潜在潜力。该综述还介绍了正在进行临床试验的分子及其现状的信息。它还分析了SAR研究和入伍特工的行动机制。
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引用次数: 0
Recent Advances in Nanobiotechnology for the Treatment of Non-Hodgkin's Lymphoma. 纳米生物技术治疗非霍奇金淋巴瘤的最新进展。
IF 3.8 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/1389557523666230915103121
Shuxian Liu, Minghao Xu, Lei Zhong, Xiangmin Tong, Suying Qian

Lymphoma is the eighth most common type of cancer worldwide. Currently, lymphoma is mainly classified into two main groups: Hodgkin's lymphoma (HL) and non-Hodgkin's lymphoma (NHL), with NHL accounting for 80% to 90% of the cases. NHL is primarily divided into B, T, and natural killer (NK) cell lymphoma. Nanotechnology is developing rapidly and has made significant contributions to the field of medicine. This review summarizes the advancements of nanobiotechnology in recent years and its applications in the treatment of NHL, especially in diffuse large B cell lymphoma (DLBCL), primary central nervous system lymphoma (PCNSL), and follicular lymphoma (FL). The technologies discussed include clinical imaging, targeted drug delivery, photodynamic therapy (PDT), and thermodynamic therapy (TDT) for lymphoma. This review aims to provide a better understanding of the use of nanotechnology in the treatment of non-Hodgkin's lymphoma.

淋巴瘤是全球第八大常见的癌症。目前,淋巴瘤主要分为两大类:霍奇金淋巴瘤(HL)和非霍奇金淋巴瘤(NHL),其中NHL占80%至90%的病例。NHL主要分为B细胞淋巴瘤、T细胞淋巴瘤和自然杀伤细胞淋巴瘤。纳米技术发展迅速,对医学领域做出了重大贡献。本文综述了近年来纳米生物技术的进展及其在NHL治疗中的应用,特别是在弥漫性大B细胞淋巴瘤(DLBCL)、中枢神经细胞淋巴瘤和滤泡性淋巴瘤中的应用。讨论的技术包括临床成像、靶向药物递送、光动力疗法(PDT)和淋巴瘤的热力学疗法。这篇综述旨在更好地了解纳米技术在非霍奇金淋巴瘤治疗中的应用。
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引用次数: 0
Garlic against Heart-related Ailments: Chemistry, Pharmacology, and Future Perspective. 大蒜防治与心脏有关的疾病:化学、药理和未来展望》。
IF 3.8 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/1389557523666230821102512
Pankaj Kumar Chaurasia, Shashi Lata Bharati, Sunita Singh

Background: Allium sativum L. (Garlic) is a well-recognized plant of great nutraceutical value with pharmacological evidences. It is full of dietary as well as pharmaceutical properties and has been used in traditional medications for a long time. It is known for good antioxidant, antifungal, antibacterial, anti-diabetic, anti-inflammatory, anticancer, and antiviral effects, along with other therapeutic roles in cardiovascular diseases, anti-atherosclerotic, antihypertensive, anti-thrombotic, blood pressure, bone and skin related problems etc. Objective: Considering the potential of garlic in the treatment of cardiovascular/heart-related diseases, the main objective of this study was to prepare a subject-centric mini-review focusing on its chemistry and pharmacology in heart-related issues.

Methods: In order to prepare this mini-review article, an extensive online literature search was performed to find out the most recent studies related to this topic. These studies were briefly reviewed, assessed, and discussed to explore the possible capability of garlic for the cure of cardiovascular problems.

Result: Several experiments on mice models, rat models as well as on humans show the effective role of various forms of garlic in cardiovascular or heart-related ailments. After reviewing the available publications on garlic in heart-related issues, authors found that garlic and its sulfur (S)-based organic constituents may have advantageous applications in the treatment of cardiovascular diseases.

背景:大蒜(Allium sativum L.)是一种公认的具有重要营养价值和药理作用的植物。大蒜具有丰富的食疗和药用价值,长期以来一直被用于传统药物治疗。众所周知,大蒜具有良好的抗氧化、抗真菌、抗细菌、抗糖尿病、抗炎、抗癌和抗病毒作用,在心血管疾病、抗动脉粥样硬化、抗高血压、抗血栓、血压、骨骼和皮肤相关问题等方面也有其他治疗作用。目的考虑到大蒜在治疗心血管/心脏相关疾病方面的潜力,本研究的主要目的是编写一篇以主题为中心的微型综述,重点介绍大蒜在心脏相关问题中的化学和药理学作用:为了撰写这篇微型综述文章,我们进行了广泛的在线文献检索,以找出与该主题相关的最新研究。对这些研究进行了简要回顾、评估和讨论,以探讨大蒜治疗心血管问题的可能能力:在小鼠模型、大鼠模型和人体上进行的几项实验表明,各种形式的大蒜对心血管或与心脏有关的疾病具有有效作用。在查阅了有关大蒜治疗心脏相关疾病的现有文献后,作者发现大蒜及其硫(S)基有机成分在治疗心血管疾病方面可能具有优势。
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引用次数: 0
Ebselen: A Review on its Synthesis, Derivatives, Anticancer Efficacy and Utility in Combating SARS-COV-2. 依布塞伦:关于其合成、衍生物、抗癌功效以及在抗击 SARS-COV-2 中的作用的综述。
IF 3.3 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/1389557523666230914103339
Farak Ali, Shahnaz Alom, Sheikh Rezzak Ali, Biswanarayan Kondoli, Prativa Sadhu, Chinmoyee Borah, Bibhuti Bushan Kakoti, Surajit Kumar Ghosh, Anshul Shakya, Abdul Baquee Ahmed, Udaya Pratap Singh, Hans Raj Bhat

Ebselen is a selenoorganic chiral compound with antioxidant properties comparable to glutathione peroxidase. It is also known as 2-phenyl-1,2-benzisoselenazol-3(2H)-one. In studies examining its numerous pharmacological activities, including antioxidant, anticancer, antiviral, and anti- Alzheimer's, ebselen has demonstrated promising results. This review's primary objective was to emphasize the numerous synthesis pathways of ebselen and their efficacy in fighting cancer. The data were collected from multiple sources, including Scopus, PubMed, Google Scholar, Web of Science, and Publons. The starting reagents for the synthesis of ebselen are 2-aminobenzoic acid and N-phenyl benzamide. It was discovered that ebselen has the ability to initiate apoptosis in malignant cells and prevent the formation of new cancer cells by scavenging free radicals. In addition, ebselen increases tumor cell susceptibility to apoptosis by inhibiting TNF-α mediated NF-kB activation. Ebselen can inhibit both doxorubicin and daunorubicin-induced cardiotoxicity. Allopurinol and ebselen administered orally can be used to suppress renal ototoxicity and nephrotoxicity. Due to excessive administration, diclofenac can induce malignancy of the gastrointestinal tract, which ebselen can effectively suppress. Recent research has demonstrated ebselen to inhibit viral function by binding to cysteinecontaining catalytic domains of various viral proteases. It was discovered that ebselen could inhibit the catalytic dyad function of Mpro by forming an irreversible covalent bond between Se and Cys145, thereby altering protease function and inhibiting SARS-CoV-2. Ebselen may also inhibit the activation of endosomal NADPH oxidase of vascular endothelial cells, which is believed to be required for thrombotic complications in COVID-19. In this review, we have included various studies conducted on the anticancer effect of ebselen as well as its inhibition of SARS-CoV-2.

依布硒是一种硒有机手性化合物,具有与谷胱甘肽过氧化物酶相当的抗氧化特性。它也被称为 2-苯基-1,2-苯并异硒唑-3(2H)-酮。在对其多种药理活性(包括抗氧化、抗癌、抗病毒和抗老年痴呆)的研究中,依布硒表现出了良好的效果。本综述的主要目的是强调依布硒的多种合成途径及其抗癌功效。本综述从多个来源收集数据,包括 Scopus、PubMed、Google Scholar、Web of Science 和 Publons。合成依布硒的起始试剂是 2-氨基苯甲酸和 N-苯基苯甲酰胺。研究发现,依布硒能够通过清除自由基来启动恶性细胞的凋亡,并阻止新癌细胞的形成。此外,依布硒还能通过抑制 TNF-α 介导的 NF-kB 激活,增加肿瘤细胞对凋亡的敏感性。依布硒能抑制多柔比星和达乌比星引起的心脏毒性。口服别嘌呤醇和依布硒可用于抑制肾毒性和肾毒性。过量服用双氯芬酸可诱发胃肠道恶性肿瘤,依布硒可有效抑制胃肠道恶性肿瘤。最新研究表明,依布硒能与多种病毒蛋白酶的含半胱氨酸催化结构域结合,从而抑制病毒的功能。研究发现,依布硒能通过在 Se 和 Cys145 之间形成不可逆的共价键来抑制 Mpro 的催化二联体功能,从而改变蛋白酶的功能,抑制 SARS-CoV-2 病毒。依布硒还可抑制血管内皮细胞内膜 NADPH 氧化酶的活化,据信这是 COVID-19 中血栓并发症的必要条件。在这篇综述中,我们收录了有关依布硒的抗癌作用及其对 SARS-CoV-2 的抑制作用的各种研究。
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引用次数: 0
Recent Advances in Xanthine Oxidase Inhibitors. 黄嘌呤氧化酶抑制剂的最新进展。
IF 3.3 3区 医学 Q2 CHEMISTRY, MEDICINAL Pub Date : 2024-01-01 DOI: 10.2174/1389557523666230913091558
Zhi-Gang Sun, Kai-Xiang Wu, Inam Ullah, Hai-Liang Zhu

Uric acid is a product of purine nucleotide metabolism, and high concentrations of uric acid can lead to hyperuricemia, gout and other related diseases. Xanthine oxidase, the only enzyme that catalyzes xanthine and hypoxanthine into uric acid, has become a target for drug development against hyperuricemia and gout. Inhibition of xanthine oxidase can reduce the production of uric acid, so xanthine oxidase inhibitors are used to treat hyperuricemia and related diseases, including gout. In recent years, researchers have obtained new xanthine oxidase inhibitors through drug design, synthesis, or separation of natural products. This paper summarizes the research on xanthine oxidase inhibitors since 2015, mainly including natural products, pyrimidine derivatives, triazole derivatives, isonicotinamide derivatives, chalcone derivatives, furan derivatives, coumarin derivatives, pyrazole derivatives, and imidazole derivatives, hoping to provide valuable information for the research and development of novel xanthine oxidase inhibitors.

尿酸是嘌呤核苷酸代谢的产物,尿酸浓度过高会导致高尿酸血症、痛风和其他相关疾病。黄嘌呤氧化酶是唯一能将黄嘌呤和次黄嘌呤催化成尿酸的酶,已成为针对高尿酸血症和痛风的药物开发靶点。抑制黄嘌呤氧化酶可以减少尿酸的产生,因此黄嘌呤氧化酶抑制剂被用于治疗高尿酸血症及相关疾病,包括痛风。近年来,研究人员通过药物设计、合成或分离天然产物,获得了新的黄嘌呤氧化酶抑制剂。本文总结了2015年以来黄嘌呤氧化酶抑制剂的研究情况,主要包括天然产物、嘧啶衍生物、三唑衍生物、异烟酰胺衍生物、查尔酮衍生物、呋喃衍生物、香豆素衍生物、吡唑衍生物、咪唑衍生物等,希望能为新型黄嘌呤氧化酶抑制剂的研发提供有价值的信息。
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引用次数: 0
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