4.6 Article

Antifungal Constituents of Piper crocatum and Their Activities as Ergosterol Biosynthesis Inhibitors Discovered via In Silico Study Using ADMET and Drug-Likeness Analysis

Related references

Note: Only part of the references are listed.
Article Multidisciplinary Sciences

Exploring the therapeutic potential of GC-MS separated compounds from Dracaena cinnabari against dengue virus and Aedes aegypti using in silico tools

Nael Abutaha et al.

Summary: The aim of this study was to investigate the bioactive molecules in Dracaena cinnabari extract and evaluate their therapeutic potential using various analysis methods. The results showed the presence of 25 different compounds in the extract, with beta-Sitosterol and stigmasterol identified as the lead compounds. Molecular docking studies indicated a strong binding affinity of these compounds to the dengue virus and Aedes aegypti. Moreover, toxicity prediction suggested the safety of beta-Sitosterol and 4,4'-Dihydroxy-2 methoxydihydrochalcone. Overall, this study highlights the potential of D. cinnabari as a source of promising molecules, although further in vivo and in vitro investigations are needed.

JOURNAL OF KING SAUD UNIVERSITY SCIENCE (2023)

Article Biochemistry & Molecular Biology

DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6′-Diamino-1,1′,3,3′-tetramethyl-5,5′-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]

Nesreen T. El-Shamy et al.

Summary: This paper investigates the pharmaceutical properties of a novel pyrimidine molecule. Computational techniques were applied to elucidate its chemical nature, drug likeness, and antibacterial function. The molecule was found to be relatively stable and possess a high electrophilic nature. It demonstrated a high affinity for binding within the active sites of antibacterial and antimalarial proteins, indicating potential as a promising drug candidate for the development of novel antimicrobial agents.

MOLECULES (2022)

Article Chemistry, Multidisciplinary

In silico drug-like properties prediction and in vivo antifungal potentials of Citrullus lanatus seed oil against Candida albicans

Victor Onukwube Apeh et al.

Summary: The study demonstrated the antifungal activity of some bioactive compounds in watermelon seed oil against Candida albicans, indicating linoleic and palmitic acid as potential antifungal drug candidates with a significant role played by palmitic acid.

ARABIAN JOURNAL OF CHEMISTRY (2022)

Review Biochemistry & Molecular Biology

Computer-Aided (In Silico) Modeling of Cytochrome P450-Mediated Food-Drug Interactions (FDI)

Yelena Guttman et al.

Summary: This article reviews the existing computational tools and databases relevant to predicting CYP-mediated food-drug interactions (FDIs). Computer-aided approaches and structure-based methods are used to narrow down potential targets and explore the structural nature of the interaction between compounds and CYP enzymes. However, ligand-based machine-learning approaches for virtual screening are still underutilized in this field.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

Review Biochemistry & Molecular Biology

Health Benefits and Pharmacological Properties of Stigmasterol

Saad Bakrim et al.

Summary: Stigmasterol, as an unsaturated phytosterol, exhibits various biological activities including anticancer, anti-osteoarthritis, anti-inflammatory, anti-diabetic, immunomodulatory, antiparasitic, antifungal, antibacterial, antioxidant, and neuroprotective effects.

ANTIOXIDANTS (2022)

Article Biochemistry & Molecular Biology

In silicoidentification of potential inhibitors fromCinnamonagainst main protease and spike glycoprotein of SARS CoV-2

D. S. N. B. K. Prasanth et al.

Summary: This study investigated compounds from cinnamon and discovered that nine phytochemicals may be very effective against the main protease enzyme of COVID-19. Further research identified Tenufolin and Pavetannin C1 as hit compounds, potentially paving the way for the development of a reliable medication or lead identification. Identified hit compounds can be further studied in vitro and in vivo to test their effectiveness against COVID-19.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Materials Science, Multidisciplinary

Freeze-thawed hydrogel loaded by Piper crocatum extract with in-vitro antibacterial and release tests

Dhewa Edikresnha et al.

Summary: This study encapsulated Indonesian red betel extract in PVA hydrogel through freeze-thaw method and characterized the composite hydrogels. The encapsulated extract showed stable release and antibacterial activity against gram-positive and gram-negative bacteria in the hydrogels.

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T (2021)

Article Biochemistry & Molecular Biology

In Vitro Confirmation of Siramesine as a Novel Antifungal Agent with In Silico Lead Proposals of Structurally Related Antifungals

Josipa Vlainic et al.

Summary: This study identified siramesine as a novel antifungal agent through in vitro experimental tests which showed its efficacy against Candida species and biofilm formation. Siramesine's potential target is modulation of ergosterol biosynthesis, indicating its repurposing potential with existing data on non-toxicity. Further in silico analysis provided an extended lead set for preclinical and clinical investigation to define molecular targets and in vivo effectiveness.

MOLECULES (2021)

Article Multidisciplinary Sciences

Stigmasterol and β-Sitosterol: Antimicrobial Compounds in the Leaves of Icacina trichantha identified by GC-MS

Taye Temitope Alawode et al.

Summary: The study found that the leaf extracts of Icacina trichantha exhibited antimicrobial activity, particularly the hexane extract showed better activity. However, compared to standard drugs, the extracts were not as potent. The GC-MS analysis revealed the presence of bioactive compounds, including Stigmasterol and beta-Sitosterol, which are known for their antimicrobial properties.

BENI-SUEF UNIVERSITY JOURNAL OF BASIC AND APPLIED SCIENCES (2021)

Review Food Science & Technology

The antibacterial properties of phenolic isomers, carvacrol and thymol

Karina Kachur et al.

CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION (2020)

Review Multidisciplinary Sciences

Strong and Weak Hydrogen Bonds in Protein-Ligand Recognition

Gopalakrishnan Bulusu et al.

JOURNAL OF THE INDIAN INSTITUTE OF SCIENCE (2020)

Article Biochemical Research Methods

admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties

Hongbin Yang et al.

BIOINFORMATICS (2019)

Review Plant Sciences

Ethnomedical uses and pharmacological activities of most prevalent species of genus Piper in Panama: A review

Armando A. Durant-Archibold et al.

JOURNAL OF ETHNOPHARMACOLOGY (2018)

Article Biochemistry & Molecular Biology

ProTox-II: a webserver for the prediction of toxicity of chemicals

Priyanka Banerjee et al.

NUCLEIC ACIDS RESEARCH (2018)

Review Chemistry, Medicinal

An overview of azoles targeting sterol 14α-demethylase for antileishmanial therapy

Saeed Emami et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2017)

Review Mycology

Anti-Candida albicans natural products, sources of new antifungal drugs: A review

A. Zida et al.

JOURNAL DE MYCOLOGIE MEDICALE (2017)

Review Microbiology

Azole Antifungal Resistance in Candida albicans and Emerging Non-albicans Candida Species

Sarah G. Whaley et al.

FRONTIERS IN MICROBIOLOGY (2017)

Review Dentistry, Oral Surgery & Medicine

Review of flavonoids: A diverse group of natural compounds with anti-Candida albicans activity in vitro

Dalia Seleem et al.

ARCHIVES OF ORAL BIOLOGY (2017)

Review Biochemistry & Molecular Biology

Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods

Xing Du et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2016)

Article Chemistry, Medicinal

Synthesis, antibacterial and antifungal activities of naphthoquinone derivatives: a structure-activity relationship study

Juan M. Sanchez-Calvo et al.

MEDICINAL CHEMISTRY RESEARCH (2016)

Article Chemistry, Medicinal

Development of Quantum Chemical Method to Calculate Half Maximal Inhibitory Concentration (IC50)

Arijit Bag et al.

MOLECULAR INFORMATICS (2016)

Review Infectious Diseases

Azole Resistance in Candida glabrata

Sarah G. Whaley et al.

CURRENT INFECTIOUS DISEASE REPORTS (2016)

Article Chemistry, Medicinal

Volume of Distribution in Drug Design

Dennis A. Smith et al.

JOURNAL OF MEDICINAL CHEMISTRY (2015)

Article Chemistry, Medicinal

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires et al.

JOURNAL OF MEDICINAL CHEMISTRY (2015)

Article Microbiology

Contribution of Clinically Derived Mutations in ERG11 to Azole Resistance in Candida albicans

Stephanie A. Flowers et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2015)

Article Chemistry, Medicinal

Anti-sickling Activity of Ursolic Acid Isolated from the Leaves of Ocimum gratissimum L. (Lamiaceae)

Dorothee Dinangayi Tshilanda et al.

NATURAL PRODUCTS AND BIOPROSPECTING (2015)

Article Biochemistry & Molecular Biology

Discovery of the rapanone and suberonone mixture as a motif for leishmanicidal and antifungal applications

Raphaella Correia da Costa et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2014)

Article Chemistry, Medicinal

Antifungal ether diglycosides from Matayba guianensis Aublet

Polyana A. de Assis et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2014)

Article Biochemistry & Molecular Biology

Multipose Binding in Molecular Docking

Kalina Atkovska et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2014)

Article Biochemistry & Molecular Biology

ProTox: a web server for the in silico prediction of rodent oral toxicity

Malgorzata N. Drwal et al.

NUCLEIC ACIDS RESEARCH (2014)

Article Microbiology

Structure-Antifungal Activity Relationships of Polyene Antibiotics of the Amphotericin B Group

Anna N. Tevyashova et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2013)

Article Engineering, Biomedical

A Transdermal Delivery System to Enhance Quercetin Nanoparticle Permeability

Devasier Bennet et al.

JOURNAL OF BIOMATERIALS SCIENCE-POLYMER EDITION (2013)

Article Chemistry, Applied

Antifungal activity and mode of action of carvacrol against Candida albicans strains

Igara Oliveira Lima et al.

JOURNAL OF ESSENTIAL OIL RESEARCH (2013)

Article Plant Sciences

Antimicrobial compounds from Alpinia conchigera

Ahmad Nazif Aziz et al.

JOURNAL OF ETHNOPHARMACOLOGY (2013)

Article Food Science & Technology

Stability of polyhydroxylated 1,4-naphthoquinone pigment recovered from spines of sea urchin Strongylocentrotus nudus

Da-Yong Zhou et al.

INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY (2012)

Article Chemistry, Medicinal

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

Feixiong Cheng et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Multidisciplinary

A STIGMASTEROL GLYCOSIDE FROM THE ROOT WOOD OF Melochia umbellata (Houtt) Stapf var. degrabrata K.

Ahmad Ridhay et al.

INDONESIAN JOURNAL OF CHEMISTRY (2012)

Review Biochemistry & Molecular Biology

Chemical and Pharmacological Aspects of Capsaicin

Maria de Lourdes Reyes-Escogido et al.

MOLECULES (2011)

Article Economics

SPENDING ON NEW DRUG DEVELOPMENT

Christopher Paul Adams et al.

HEALTH ECONOMICS (2010)

Article Microbiology

In vitro antifungal activity of hydroxychavicol isolated from Piper betle L

Intzar Ali et al.

ANNALS OF CLINICAL MICROBIOLOGY AND ANTIMICROBIALS (2010)

Article Pharmacology & Pharmacy

Antinociceptive Effect of Crude Extract, Fractions and Three Alkaloids Obtained from Fruits of Piper tuberculatum

Rosely Valeria Rodrigues et al.

BIOLOGICAL & PHARMACEUTICAL BULLETIN (2009)

Review Infectious Diseases

Trends in antifungal susceptibility testing using CLSI reference and commercial methods

Emilia Canton et al.

EXPERT REVIEW OF ANTI-INFECTIVE THERAPY (2009)

Review Chemistry, Medicinal

Allergic contact dermatitis-formation, structural requirements, and reactivity of skin sensitizers

Ann-Therese Karlberg et al.

CHEMICAL RESEARCH IN TOXICOLOGY (2008)

Article Toxicology

In vivo growth inhibition of sarcoma 180 by piperlonguminine, an alkaloid amide from the Piper species

Daniel P. Bezerra et al.

JOURNAL OF APPLIED TOXICOLOGY (2008)

Review Microbiology

Candida albicans drug resistance -: another way to cope with stress

Richard D. Cannon et al.

MICROBIOLOGY-SGM (2007)

Article Biotechnology & Applied Microbiology

Antimicrobial activity of carvacrol related to its chemical structure

A. Ben Arfa et al.

LETTERS IN APPLIED MICROBIOLOGY (2006)

Article Chemistry, Multidisciplinary

Predictive model of blood-brain barrier penetration of organic compounds

XL Ma et al.

ACTA PHARMACOLOGICA SINICA (2005)

Article Chemistry, Medicinal

Anti-Candida effects of estragole in combination with ketoconazole or amphotericin B

S Shin et al.

PHYTOTHERAPY RESEARCH (2004)

Review Biochemistry & Molecular Biology

Antifungal agents: mechanisms of action

FC Odds et al.

TRENDS IN MICROBIOLOGY (2003)

Article Economics

The price of innovation: new estimates of drug development costs

JA DiMasi et al.

JOURNAL OF HEALTH ECONOMICS (2003)

Review Immunology

Antifungal drug resistance

J Loeffler et al.

CLINICAL INFECTIOUS DISEASES (2003)

Review Pharmacology & Pharmacy

Recent advances in the brain-to-blood efflux transport across the blood-brain barrier

K Hosoya et al.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2002)