Identification of potential <i>Leishmania chagasi</i> superoxide dismutase allosteric modulators by structure-based computational approaches: homology modelling, molecular dynamics and pharmacophore-based virtual screening

Souza, Bruno Cruz de; Lacerda, Pedro Sousa; Pita, Samuel Silva da Rocha; Kato, Rodrigo Bentes; Leite, Franco Henrique Andrade

doi:10.1080/07391102.2020.1804453

Cited by 4 publications

(1 citation statement)

References 43 publications

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“…In 2021, similar computational approaches notably led to identifying phytochemical inhibitors of squalene synthase [141] and selective inhibitors of dihydrofolate reductase [142] in L. donovani. Allosteric modulators of superoxide dismutase in L. chagasi were also identified [143]. However, virtual screening appears ever more efficient with the development of methodological tools [140,144], but several potential biases were reported [145].…”

Section: Recent Technological Advances Enabling the Development Of New Research Tools In The Drug Development Processmentioning

confidence: 99%

Challenges and Tools for In Vitro Leishmania Exploratory Screening in the Drug Development Process: An Updated Review

Cohen

Azas

2021

Pathogens

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Leishmaniases are a group of vector-borne diseases caused by infection with the protozoan parasites Leishmania spp. Some of them, such as Mediterranean visceral leishmaniasis, are zoonotic diseases transmitted from vertebrate to vertebrate by a hematophagous insect, the sand fly. As there is an endemic in more than 90 countries worldwide, this complex and major health problem has different clinical forms depending on the parasite species involved, with the visceral form being the most worrying since it is fatal when left untreated. Nevertheless, currently available antileishmanial therapies are significantly limited (low efficacy, toxicity, adverse side effects, drug-resistance, length of treatment, and cost), so there is an urgent need to discover new compounds with antileishmanial activity, which are ideally inexpensive and orally administrable with few side effects and a novel mechanism of action. Therefore, various powerful approaches were recently applied in many interesting antileishmanial drug development programs. The objective of this review is to focus on the very first step in developing a potential drug and to identify the exploratory methods currently used to screen in vitro hit compounds and the challenges involved, particularly in terms of harmonizing the results of work carried out by different research teams. This review also aims to identify innovative screening tools and methods for more extensive use in the drug development process.

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Section: Recent Technological Advances Enabling the Development Of New Research Tools In The Drug Development Processmentioning

confidence: 99%

Challenges and Tools for In Vitro Leishmania Exploratory Screening in the Drug Development Process: An Updated Review

Cohen

Azas

2021

Pathogens

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Exploring species-specific inhibitors with multiple target sites on S. aureus pyruvate kinase using a computational workflow

Yuce

Sarica

Ates

et al. 2022

Journal of Biomolecular Structure and Dynamics

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Pharmacophore-guided drug design using LdNMT as a model drug target for leishmaniasis

Banesh

Mallikarjunachari

Uddavesh

et al. 2023

Journal of Biomolecular Structure and Dynamics

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Identification of potential Leishmania chagasi superoxide dismutase allosteric modulators by structure-based computational approaches: homology modelling, molecular dynamics and pharmacophore-based virtual screening

Cited by 4 publications

References 43 publications

Challenges and Tools for In Vitro Leishmania Exploratory Screening in the Drug Development Process: An Updated Review

Challenges and Tools for In Vitro Leishmania Exploratory Screening in the Drug Development Process: An Updated Review

Exploring species-specific inhibitors with multiple target sites on S. aureus pyruvate kinase using a computational workflow

Pharmacophore-guided drug design using LdNMT as a model drug target for leishmaniasis

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