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计算机方法在神经退行性疾病药物设计中的应用
Current Topics in Medicinal Chemistry
(
IF
3.4
)
Pub Date : 2021-03-31
, DOI:
10.2174/1568026621666210521164545
Mohamad Haider
1
,
Anjali Chauhan
1
,
Sana Tariq
1
,
Dharam Pal Pathak
1
,
Nadeem Siddiqui
2
,
Soni Ali
3
,
Faheem Hyder Pottoo
4
,
Ruhi Ali
1
Affiliation
- Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR), New Delhi 110017, India.
- Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi 110062, India.
- Department of Public Health, Dammam Branch, Saudi Electronic University, Dammam, Saudi Arabia.
- Department of Pharmacology, College of Clinical Pharmacy, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi Arabia.
神经退行性疾病是一种复杂的疾病,会导致神经元丢失、大脑老化并最终导致死亡。由于神经系统的复杂性,这些疾病很难治疗,现有的药物也无法有效治愈它们。这一事实意味着需要设计新的疗法,以准备停止或最小程度地延迟神经变性过程。如今,计算机辅助药物设计 (CADD) 方法是提高药物开发效率并减少时间和成本的一种途径,因为传统的药物发现既费时又费钱。计算方法或计算机方法为针对神经退行性疾病的药物设计提供了强大的工具。本综述介绍了 CADD 的方法和理论基础。还,各种 in silico 研究的成功应用,包括同源建模、分子对接、定量构效关系 (QSAR)、分子动力学 (MD)、从头药物设计、基于药效团的药物设计、虚拟筛选 (VS)、LIGPLOT 分析, In silico ADMET 和药物安全性预测,用于治疗神经退行性疾病也被纳入本综述。主要强调阿尔茨海默病和帕金森病,因为这两种是最熟悉的神经退行性疾病。用于治疗神经退行性疾病也被纳入本综述。主要强调阿尔茨海默病和帕金森病,因为这两种是最熟悉的神经退行性疾病。用于治疗神经退行性疾病也被纳入本综述。主要强调阿尔茨海默病和帕金森病,因为这两种是最熟悉的神经退行性疾病。
"点击查看英文标题和摘要"
Application of In silico Methods in the Design of Drugs for Neurodegenerative Diseases
Neurodegenerative diseases are complex disorders that cause neuron loss, brain aging and ultimately lead to death. These diseases are difficult to treat because of the complex nature of the nervous system, and the available medicines are unable to heal them effectively. This fact implies the need for novel therapeutics to be designed that are ready to stop or a minimum of retard the neurodegeneration process. These days, Computer-Assisted Drug Design (CADD) approaches are a passage to extend the drug development efficiency and to reduce time and cost because traditional drug discovery is both time-consuming as well as costly. Computational or in silico methods came up with powerful tools in drug design against neurodegenerative diseases. This review presents the approaches and theoretical basis of CADD. Also, the successful applications of various in silico studies, including homology modeling, molecular docking, Quantitative Structure-Activity Relationship (QSAR), Molecular Dynamic (MD), De novo drug design, Pharmacophore-based drug design, Virtual Screening (VS), LIGPLOT Analysis, In silico ADMET and drug safety prediction, for treating neurodegenerative diseases have also been included in this review. Major emphasis is given to Alzheimer’s disease and Parkinson’s disease because these two are the most familiar neurodegenerative diseases.
更新日期:2021-03-31