Identification and Analysis of Natural Compounds as Fungal Inhibitors from <i>Ocimum sanctum</i> using <i>in silico</i> Virtual Screening and Molecular Docking

Suganya, Jeyabaskar; Manoharan, Sharanya; Mahendran, Ratha; Singh, Neha; Francis, Astral

doi:10.5958/0974-360x.2017.00599.6

Cited by 8 publications

(1 citation statement)

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“…Vale ressaltar que diversos trabalhos avaliam as propriedades antifúngicas do eugenol e seus derivados [28,29], apontando a enzima esterol 14α-desmetilase (CYP51) como um potencial alvo molecular para o desenvolvimento de suas atividades antimicrobianas frente cepas fúngicas de importância médica [30,31].…”

Section: Introductionunclassified

Síntese, atividade antifúngica e docking molecular de derivados do eugenol

et al. 2020

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Este trabalho descreve a síntese e atividade antifúngica de derivados do eugenol e o docking molecular do eugenol contendo uma unidade 1,2,3-triazólica. Os derivados de eugenol foram obtidos por modificações fenólicas na hidroxila, enquanto a concentração inibitória mínima foi determinada pelo método de microdiluição em caldo. O docking molecular do derivado de eugenol com funcionalidade 1,2,3-triazol foi realizado com a enzima esterol 14-alfa desmetilase (CYP51) e demonstrou que este composto não interage favoravelmente com esta enzima, diferentemente do posaconazol. Os derivados do eugenol foram obtidos com bons rendimentos e a avaliação antifúngica mostrou que, após modificações, a atividade antifúngica foi mantida em alguns exemplos. O resultado do docking molecular nos permitiu vislumbrar alguns motivos que justificam a ausência de atividade antifúngica do derivado de eugenol com funcionalidade 1,2,3-triazol. Em resumo, o artigo fornece informações importantes que ajudarão na realização de pesquisas futuras envolvendo este produto natural.

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Section: Introductionunclassified

Síntese, atividade antifúngica e docking molecular de derivados do eugenol

et al. 2020

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Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride

Manhas

Fatima

Verma

et al. 2022

Journal of Molecular Structure

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A Comprehensive Review of Ethnomedical Uses, Phytochemical Studies, and Properties of Holy Basil (Ocimum sanctum Linn.)

Maru,

Sharma,

Mishra

et al. 2023

Pharmacological Benefits of Natural Agents

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Environment-derived products such as secondary metabolites from plants and animals also provide a humongous chemical space for potential candidates for drug discovery. It is a known fact that over 80% of the approved drugs have either been derived or are directly used in natural products. Ocimum sanctum L. or holy basil has been considered a majestic reservoir for medically potential phytochemicals and tremendous therapeutic applications. Basil was the most widely used medicinal plant in ancient civilizations in Africa, Central and South America, and Middle Eastern countries of Asia such as India, China, and Malaysia. Different parts of basil, such as leaves, stems, and roots, have shown various therapeutic activities. Phytochemicals derived from holy basil can be classified as terpenoid, flavonoid, phenolic acid, neolignan, phenylpropanoid, cerebroside, and coumarin. Bioinformatic and cheminformatic approaches such as target fishing and identification, pharmacophore-based modelling, and QSAR can be used to identify the potential targets.

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Identification and Analysis of Natural Compounds as Fungal Inhibitors from Ocimum sanctum using in silico Virtual Screening and Molecular Docking

Cited by 8 publications

References 0 publications

Síntese, atividade antifúngica e docking molecular de derivados do eugenol

Síntese, atividade antifúngica e docking molecular de derivados do eugenol

Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride

A Comprehensive Review of Ethnomedical Uses, Phytochemical Studies, and Properties of Holy Basil (Ocimum sanctum Linn.)

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