Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases

Drug discovery and development is a very challenging, expensive and time-consuming process. Impressive technological advances in computer sciences and molecular biology have made it possible to use computer-aided drug design (CADD) methods in various stages of the drug discovery and development pipe...

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Autores principales:	Radan Milica, Bošković Jelena, Dobričić Vladimir, Čudina Olivera, Nikolić Katarina
Formato:	article
Lenguaje:	SR
Publicado:	Pharmaceutical Association of Serbia, Belgrade, Serbia 2021
Materias:	cadd 5-ht2a d2 cox-2 5-lox Pharmacy and materia medica RS1-441
Acceso en línea:	https://doaj.org/article/689794985f5740c293310cd52fb619a0
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spelling	oai:doaj.org-article:689794985f5740c293310cd52fb619a02021-12-05T18:01:35ZCurrent computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases0004-19632217-876710.5937/arhfarm71-32523https://doaj.org/article/689794985f5740c293310cd52fb619a02021-01-01T00:00:00Zhttps://scindeks-clanci.ceon.rs/data/pdf/0004-1963/2021/0004-19632104225R.pdfhttps://doaj.org/toc/0004-1963https://doaj.org/toc/2217-8767Drug discovery and development is a very challenging, expensive and time-consuming process. Impressive technological advances in computer sciences and molecular biology have made it possible to use computer-aided drug design (CADD) methods in various stages of the drug discovery and development pipeline. Nowadays, CADD presents an efficacious and indispensable tool, widely used in medicinal chemistry, to lead rational drug design and synthesis of novel compounds. In this article, an overview of commonly used CADD approaches from hit identification to lead optimization was presented. Moreover, different aspects of design of multitarget ligands for neuropsychiatric and anti-inflammatory diseases were summarized. Apparently, designing multi-target directed ligands for treatment of various complex diseases may offer better efficacy, and fewer side effects. Antipsychotics that act through aminergic G protein-coupled receptors (GPCRs), especially Dopamine D2 and serotonin 5-HT2A receptors, are the best option for treatment of various symptoms associated with neuropsychiatric disorders. Furthermore, multi-target directed cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors are also a successful approach to aid the discovery of new anti-inflammatory drugs with fewer side effects. Overall, employing CADD approaches in the process of rational drug design provides a great opportunity for future development, allowing rapid identification of compounds with the optimal polypharmacological profile.Radan MilicaBošković JelenaDobričić VladimirČudina OliveraNikolić KatarinaPharmaceutical Association of Serbia, Belgrade, Serbiaarticlecadd5-ht2ad2cox-25-loxPharmacy and materia medicaRS1-441SRArhiv za farmaciju, Vol 71, Iss 4, Pp 225-256 (2021)
institution	DOAJ
collection	DOAJ
language	SR
topic	cadd 5-ht2a d2 cox-2 5-lox Pharmacy and materia medica RS1-441
spellingShingle	cadd 5-ht2a d2 cox-2 5-lox Pharmacy and materia medica RS1-441 Radan Milica Bošković Jelena Dobričić Vladimir Čudina Olivera Nikolić Katarina Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
description	Drug discovery and development is a very challenging, expensive and time-consuming process. Impressive technological advances in computer sciences and molecular biology have made it possible to use computer-aided drug design (CADD) methods in various stages of the drug discovery and development pipeline. Nowadays, CADD presents an efficacious and indispensable tool, widely used in medicinal chemistry, to lead rational drug design and synthesis of novel compounds. In this article, an overview of commonly used CADD approaches from hit identification to lead optimization was presented. Moreover, different aspects of design of multitarget ligands for neuropsychiatric and anti-inflammatory diseases were summarized. Apparently, designing multi-target directed ligands for treatment of various complex diseases may offer better efficacy, and fewer side effects. Antipsychotics that act through aminergic G protein-coupled receptors (GPCRs), especially Dopamine D2 and serotonin 5-HT2A receptors, are the best option for treatment of various symptoms associated with neuropsychiatric disorders. Furthermore, multi-target directed cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors are also a successful approach to aid the discovery of new anti-inflammatory drugs with fewer side effects. Overall, employing CADD approaches in the process of rational drug design provides a great opportunity for future development, allowing rapid identification of compounds with the optimal polypharmacological profile.
format	article
author	Radan Milica Bošković Jelena Dobričić Vladimir Čudina Olivera Nikolić Katarina
author_facet	Radan Milica Bošković Jelena Dobričić Vladimir Čudina Olivera Nikolić Katarina
author_sort	Radan Milica
title	Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
title_short	Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
title_full	Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
title_fullStr	Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
title_full_unstemmed	Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
title_sort	current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
publisher	Pharmaceutical Association of Serbia, Belgrade, Serbia
publishDate	2021
url	https://doaj.org/article/689794985f5740c293310cd52fb619a0
work_keys_str_mv	AT radanmilica currentcomputeraideddrugdesignmethodologiesindiscoveryofnoveldrugcandidatesforneuropsychiatricandinflammatorydiseases AT boskovicjelena currentcomputeraideddrugdesignmethodologiesindiscoveryofnoveldrugcandidatesforneuropsychiatricandinflammatorydiseases AT dobricicvladimir currentcomputeraideddrugdesignmethodologiesindiscoveryofnoveldrugcandidatesforneuropsychiatricandinflammatorydiseases AT cudinaolivera currentcomputeraideddrugdesignmethodologiesindiscoveryofnoveldrugcandidatesforneuropsychiatricandinflammatorydiseases AT nikolickatarina currentcomputeraideddrugdesignmethodologiesindiscoveryofnoveldrugcandidatesforneuropsychiatricandinflammatorydiseases
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Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases

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