Quantum mechanics implementation in drug-design workflows: does it really help?
Olayide A Arodola,1 Mahmoud ES Soliman1,2 1Department of Pharmaceutical Chemistry, University of KwaZulu-Natal, Durban, South Africa; 2Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Egypt Abstract: The pharmaceutical industry is progressively operating in...
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| Format: | Article |
| Language: | English |
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Dove Medical Press
2017-08-01
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| Series: | Drug Design, Development and Therapy |
| Subjects: | |
| Online Access: | https://www.dovepress.com/quantum-mechanics-implementation-in-drug-design-workflows-does-it-real-peer-reviewed-article-DDDT |
| _version_ | 1811227509395554304 |
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| author | Arodola OA Soliman MES |
| author_facet | Arodola OA Soliman MES |
| author_sort | Arodola OA |
| collection | DOAJ |
| description | Olayide A Arodola,1 Mahmoud ES Soliman1,2 1Department of Pharmaceutical Chemistry, University of KwaZulu-Natal, Durban, South Africa; 2Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Egypt Abstract: The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the motivation for the industry to keep up the pace and keep abreast with the endless demand for medicines. The process of finding a molecule that binds to the target protein using in silico tools has made computational chemistry a valuable tool in drug discovery in both academic research and pharmaceutical industry. However, the complexity of many protein–ligand interactions challenges the accuracy and efficiency of the commonly used empirical methods. The usefulness of quantum mechanics (QM) in drug–protein interaction cannot be overemphasized; however, this approach has little significance in some empirical methods. In this review, we discuss recent developments in, and application of, QM to medically relevant biomolecules. We critically discuss the different types of QM-based methods and their proposed application to incorporating them into drug-design and -discovery workflows while trying to answer a critical question: are QM-based methods of real help in drug-design and -discovery research and industry? Keywords: quantum mechanics, drug discovery, drug design, molecular mechanics, molecular dynamics, in silico tools |
| first_indexed | 2024-04-12T09:43:30Z |
| format | Article |
| id | doaj.art-b86e5932acd444f488611ff85b944f51 |
| institution | Directory Open Access Journal |
| issn | 1177-8881 |
| language | English |
| last_indexed | 2024-04-12T09:43:30Z |
| publishDate | 2017-08-01 |
| publisher | Dove Medical Press |
| record_format | Article |
| series | Drug Design, Development and Therapy |
| spelling | doaj.art-b86e5932acd444f488611ff85b944f512022-12-22T03:38:01ZengDove Medical PressDrug Design, Development and Therapy1177-88812017-08-01Volume 112551256434509Quantum mechanics implementation in drug-design workflows: does it really help?Arodola OASoliman MESOlayide A Arodola,1 Mahmoud ES Soliman1,2 1Department of Pharmaceutical Chemistry, University of KwaZulu-Natal, Durban, South Africa; 2Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Egypt Abstract: The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the motivation for the industry to keep up the pace and keep abreast with the endless demand for medicines. The process of finding a molecule that binds to the target protein using in silico tools has made computational chemistry a valuable tool in drug discovery in both academic research and pharmaceutical industry. However, the complexity of many protein–ligand interactions challenges the accuracy and efficiency of the commonly used empirical methods. The usefulness of quantum mechanics (QM) in drug–protein interaction cannot be overemphasized; however, this approach has little significance in some empirical methods. In this review, we discuss recent developments in, and application of, QM to medically relevant biomolecules. We critically discuss the different types of QM-based methods and their proposed application to incorporating them into drug-design and -discovery workflows while trying to answer a critical question: are QM-based methods of real help in drug-design and -discovery research and industry? Keywords: quantum mechanics, drug discovery, drug design, molecular mechanics, molecular dynamics, in silico tools https://www.dovepress.com/quantum-mechanics-implementation-in-drug-design-workflows-does-it-real-peer-reviewed-article-DDDTQuantum mechanicsdrug discoverydrug designmolecular mechanicsmolecular dynamicsin-silico tools |
| spellingShingle | Arodola OA Soliman MES Quantum mechanics implementation in drug-design workflows: does it really help? Drug Design, Development and Therapy Quantum mechanics drug discovery drug design molecular mechanics molecular dynamics in-silico tools |
| title | Quantum mechanics implementation in drug-design workflows: does it really help? |
| title_full | Quantum mechanics implementation in drug-design workflows: does it really help? |
| title_fullStr | Quantum mechanics implementation in drug-design workflows: does it really help? |
| title_full_unstemmed | Quantum mechanics implementation in drug-design workflows: does it really help? |
| title_short | Quantum mechanics implementation in drug-design workflows: does it really help? |
| title_sort | quantum mechanics implementation in drug design workflows does it really help |
| topic | Quantum mechanics drug discovery drug design molecular mechanics molecular dynamics in-silico tools |
| url | https://www.dovepress.com/quantum-mechanics-implementation-in-drug-design-workflows-does-it-real-peer-reviewed-article-DDDT |
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