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Application of In silico Methods in the Design of Drugs for Neurodegenerative Diseases.
Curr Top Med Chem. 2021; 21(11):995-1011.CT

Abstract

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.

Authors+Show Affiliations

Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR), New Delhi 110017, India.Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR), New Delhi 110017, India.Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR), New Delhi 110017, India.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.Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR), New Delhi 110017, India.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

34061002

Citation

Haider, Mohamad, et al. "Application of in Silico Methods in the Design of Drugs for Neurodegenerative Diseases." Current Topics in Medicinal Chemistry, vol. 21, no. 11, 2021, pp. 995-1011.
Haider M, Chauhan A, Tariq S, et al. Application of In silico Methods in the Design of Drugs for Neurodegenerative Diseases. Curr Top Med Chem. 2021;21(11):995-1011.
Haider, M., Chauhan, A., Tariq, S., Pathak, D. P., Siddiqui, N., Ali, S., Pottoo, F. H., & Ali, R. (2021). Application of In silico Methods in the Design of Drugs for Neurodegenerative Diseases. Current Topics in Medicinal Chemistry, 21(11), 995-1011. https://doi.org/10.2174/1568026621666210521164545
Haider M, et al. Application of in Silico Methods in the Design of Drugs for Neurodegenerative Diseases. Curr Top Med Chem. 2021;21(11):995-1011. PubMed PMID: 34061002.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Application of In silico Methods in the Design of Drugs for Neurodegenerative Diseases. AU - Haider,Mohamad, AU - Chauhan,Anjali, AU - Tariq,Sana, AU - Pathak,Dharam Pal, AU - Siddiqui,Nadeem, AU - Ali,Soni, AU - Pottoo,Faheem Hyder, AU - Ali,Ruhi, PY - 2021/02/01/received PY - 2021/04/13/revised PY - 2021/04/30/accepted PY - 2021/6/2/pubmed PY - 2021/9/28/medline PY - 2021/6/1/entrez KW - Alzheimer's disease KW - CADD KW - Drug discovery KW - Homology modeling KW - In silico methods KW - Molecular docking KW - Neurodegenerative diseases KW - Parkinson's disease KW - QSAR KW - Virtual high-throughput screening. SP - 995 EP - 1011 JF - Current topics in medicinal chemistry JO - Curr Top Med Chem VL - 21 IS - 11 N2 - 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. SN - 1873-4294 UR - https://www.unboundmedicine.com/medline/citation/34061002/Application_of_In_silico_Methods_in_the_Design_of_Drugs_for_Neurodegenerative_Diseases_ L2 - https://www.eurekaselect.com/193495/article DB - PRIME DP - Unbound Medicine ER -