Integrating the use of computational analysis techniques into modern pharmaceutical R&D




Molecular docking simulation; Molecular dynamics simulation; Biological products; Drug discovery; Teaching.


The path of the development process of new molecules for drugs is long and complex. Thus, in silico techniques are widely used for drug discovery. This paper aimed to analyze the importance of computational techniques in the current pharmaceutical research and development (R&D) scenario. This is an integrative literature review, which after the analysis of 202 articles found in scientific databases 11 were selected based on the inclusion criteria: research articles published in the last ten years, and exclusion criteria: theses, monographs, and review articles. The work shown here applied computational methods of drug development such as molecular docking, molecular dynamics and analyses of administration, distribution, metabolism, excretion and toxicity (ADMET). The phytoconstituents of the studies under analysis were isolated from the following plants Rhoeo spathacea, Pluchea indica, Piper Longum, Piper Nigrum, A. paniculata, E. harmandiana, S. flavescens, Justicia gendarussa, Burm f. and Punica granatum, besides the secondary metabolites such as flavonoids, flavones and polyphenols, which have been confirmed in these studies as drug candidates, by possessing potent inhibitory action against the proposed molecular targets. It was observed in these studies that computational drug development techniques, using the strategies of molecular docking and molecular dynamics, have been successful in discovering new chemical entities with potent biological activity from natural products. It denotes as prospects that R&D will increasingly play a leading role in simulation techniques, as these promote cost savings, reduced time, and medication innovation.

Author Biographies

Maria Rosana Marques da Silva, Centro Universitário Maurício de Nassau

Pharmacist Graduated from UNINASSAU- Parnaíba- Piauí

Polyanna dos Santos Negreiros, Centro Universitário Maurício de Nassau

Biomedical from the UNIVERSIDADE FEDERAL DO PIAUÍ (2014), Pharmacist from the ASSOCIACAO DE ENSINO SUPERIOR DO PIAUI-AESPI (2017), Master's in Pharmacology from the UNIVERSIDADE FEDERAL DO PIAUÍ (2018). Specialist in Clinical Cytology. He works mainly in the research of the pharmacological activity of medicinal plants and bioactive derivatives in the gastrointestinal tract. Composes the faculty of Uninassau College - Parnaíba


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How to Cite

SILVA, M. R. M. da .; NEGREIROS, P. dos S. .; SANTOS, P. S. dos . Integrating the use of computational analysis techniques into modern pharmaceutical R&D. Research, Society and Development, [S. l.], v. 11, n. 7, p. e3111729672, 2022. DOI: 10.33448/rsd-v11i7.29672. Disponível em: Acesso em: 3 jul. 2022.



Health Sciences