Molecular Modeling Approaches to Investigate Essential Oils (Volatile Compounds) Interacting with Molecular Targets

Mali, Suraj N.; Tambe, Srushti; Pratap, Amit P.; Cruz, Jorddy Neves

doi:10.1007/978-3-030-99476-1_18

Cited by 19 publications

(5 citation statements)

References 136 publications

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“…Another useful tool is molecular modelling, which combines theoretical and computational methods to simulate the behavior of molecules at the atomic level; this type of modelling is known as molecular simulation [ 169 ]. The use of machine learning has the potential to make data-driven decision-making easier, to speed up processes, and minimize the number of times that procedures fail.…”

Section: Computational Models For Stability Predictionsmentioning

confidence: 99%

Recent Advances in Amorphous Solid Dispersions: Preformulation, Formulation Strategies, Technological Advancements and Characterization

et al. 2022

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Amorphous solid dispersions (ASDs) are among the most popular and widely studied solubility enhancement techniques. Since their inception in the early 1960s, the formulation development of ASDs has undergone tremendous progress. For instance, the method of preparing ASDs evolved from solvent-based approaches to solvent-free methods such as hot melt extrusion and Kinetisol®. The formulation approaches have advanced from employing a single polymeric carrier to multiple carriers with plasticizers to improve the stability and performance of ASDs. Major excipient manufacturers recognized the potential of ASDs and began introducing specialty excipients ideal for formulating ASDs. In addition to traditional techniques such as differential scanning calorimeter (DSC) and X-ray crystallography, recent innovations such as nano-tomography, transmission electron microscopy (TEM), atomic force microscopy (AFM), and X-ray microscopy support a better understanding of the microstructure of ASDs. The purpose of this review is to highlight the recent advancements in the field of ASDs with respect to formulation approaches, methods of preparation, and advanced characterization techniques

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Section: Computational Models For Stability Predictionsmentioning

confidence: 99%

Recent Advances in Amorphous Solid Dispersions: Preformulation, Formulation Strategies, Technological Advancements and Characterization

et al. 2022

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“…The mechanism by which essential oils fight fungi remains unclear (Huang et al, 2019). Scientists believe they directly damage the fungal cell wall (Mali et al, 2022), disrupt the flow of essential ions such as K+, H+, Ca2+, and Mg2+ (Mali et al, 2022), and inhibit the biosynthesis of fungal DNA, RNA, and proteins (Sun et al, 2022).…”

Section: ………………………………… ……… ……………………… Thyme and Clove Essential Oil An...mentioning

confidence: 99%

Antifungal Activity of Thyme and Clove Essential Oil Nanoemulsions against Pothos Root Rot

Attia,

Mohamad,

Baiumy

et al. 2024

Egyptian Journal of Agricultural Sciences

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Fungi, including Rhizoctonia solani and Sclerotium rolfsii, pose a significant threat to agricultural productivity, causing substantial crop yield and quality losses. The excessive use of conventional fungicides raises concerns regarding their environmental impact and human health. This study explores the antifungal potential of thyme and clove oil nanoemulsions as a sustainable alternative. Nanoemulsions were prepared using high-energy ultrasonication and exhibited remarkable stability, with homogenous particle size distributions and low polydispersity index values. In vitro assays demonstrated complete fungal growth inhibition at 3000 ppm for both oils. Pot bioassays revealed significant antifungal activity, with thyme oil nanoemulsion reducing R. solani and S. rolfsii root rot by 75% and 50%, respectively. Clove oil nanoemulsion also effectively suppressed these pathogens by 41.67% and 25%, respectively. Thyme and clove oil nanoemulsions treatments significantly stimulated root growth under fungal challenge. In this regard, plants treated with thyme oil nanoemulsion showed remarkable increases in root length (4.61-fold and 11.18-fold), fresh weight (28.59-fold and 45.62-fold), and dry weight (48.29 and 48.43-fold) when exposed to R. solani and S. rolfsii infection, respectively, compared to untreated control. Clove oil nanoemulsion also significantly enhanced these root attributes, with remarkable increases in length (1.87-fold for R. solani and 4.12-fold for S. rolfsii), fresh weight (11.09fold for R. solani and 21.31-fold for S. rolfsii), and dry weight (25.14-fold for R. solani and 16-fold for S. rolfsii). Molecular modeling studies supported the observed antifungal efficacy. In conclusion, thyme and clove essential oil nanoemulsions are promising candidates that act as natural fungicides for managing root rot diseases.

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“…Calendula oil shows pharmacological activities like antiviral [30,31], antifungal [32,33], antioxidant [34,35], antiseptic [36], antitumor [37,38], anti-inflammatory [39,40], antioxidant [41,42], hepatoprotective [43], and antidiabetic activity [44].…”

Section: Pharmacological Activitymentioning

confidence: 99%

Formulation and Evaluation of Calendula and Lavender Oil Based Topical Antifungal Gel

2024

J. Pharm. Res. Int.

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Aim: Calendula officinalis and Lavendula angustifolia are traditional medicinal plants that have antifungal activity. A combination of these two plants has not been known for its activity against fungus. The present study deals with the formulation and evaluation of herbal topical Antifungal gel containing essential oils of both plants. Study Design: Proto type research design. Place and Duration of Study: Smt. R. D. Gardi Pharmacy College, Nyara- Rajkot. January 2024 to April 2024. Methodology: As 90% of skin infections are caused by Candida albicans, the antifungal activity of topical gel against this species was assessed. In this investigation, we created an antifungal herbal gel by combining carbopol 940 and other excipients with the essential oils of Calendula officinalis and Lavendula angustifolia in varying concentrations. For compatibility study, FTIR study would be done. Evaluation of Antifungal gel performed by using different tests likes, pH, Stability, Extrudability, Spreadability, Viscosity, Antifungal activity against Candida albicance, and in-vitro drug diffusion study. Results: As a result, the formulation's physiochemical characteristics, in vitro antifungal efficacy, and stability analysis (stable even after 30 days) were assessed. Every herbal gel formulation with a pH of 5–7 had favorable outcomes for physiochemical measures. Out of all the formulations, batch no 4 exhibited superior release characteristics (98 %) and zone of inhibition in comparison to the other formulated batches. The drug release profile of batch 4 showed great results. Conclusion: This is the first study on the scientific evaluation of Calendula officinalis and Lavendula angustifolia essential oil as a gel for antifungal activity. Thus this study reveals both good antifungals and in-vitro drug release; their essential oil may be formulated as Topical Gel Antifungal with satisfactory physicochemical parameters.

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Molecular Modeling Approaches to Investigate Essential Oils (Volatile Compounds) Interacting with Molecular Targets

Cited by 19 publications

References 136 publications

Recent Advances in Amorphous Solid Dispersions: Preformulation, Formulation Strategies, Technological Advancements and Characterization

Recent Advances in Amorphous Solid Dispersions: Preformulation, Formulation Strategies, Technological Advancements and Characterization

Antifungal Activity of Thyme and Clove Essential Oil Nanoemulsions against Pothos Root Rot

Formulation and Evaluation of Calendula and Lavender Oil Based Topical Antifungal Gel

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