Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents from brown alga sargassum platycarpum

Abdelrheem, Doaa A.; Rahman, Aziz Abdur; Elsayed, Khaled N. M.; El-Mageed, H. R. Abd; Ahmed, Sayed A.

doi:10.1016/j.molstruc.2020.129245

Cited by 47 publications

(32 citation statements)

References 42 publications

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“…These varied MIC and MBC values of the phytochemicals tested could either be due to strain variation, the difference in the bacterial virulence factors, or structural differences in the bacterial membranes. Moreover, the observed in silico docking results were found to correlate well with the in vitro antimicrobial assays [ 31 , 37 ].…”

Section: Discussionmentioning

confidence: 89%

In silico molecular docking and in vitro antimicrobial efficacy of phytochemicals against multi-drug-resistant enteroaggregative Escherichia coli and non-typhoidal Salmonella spp.

et al. 2021

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Background In the wake of emergence of antimicrobial resistance, bioactive phytochemical compounds are proving to be important therapeutic agents. The present study envisaged in silico molecular docking as well as in vitro antimicrobial efficacy screening of identified phytochemical ligands to the dispersin (aap) and outer membrane osmoporin (OmpC) domains of enteroaggregative Escherichia coli (EAEC) and non-typhoidal Salmonella spp. (NTS), respectively. Materials and methods The evaluation of drug-likeness, molecular properties, and bioactivity of the identified phytocompounds (thymol, carvacrol, and cinnamaldehyde) was carried out using Swiss ADME, while Protox-II and StopTox servers were used to identify its toxicity. The in silico molecular docking of the phytochemical ligands with the protein motifs of dispersin (PDB ID: 2jvu) and outer membrane osmoporin (PDB ID: 3uu2) were carried out using AutoDock v.4.20. Further, the antimicrobial efficacy of these compounds against multi-drug resistant EAEC and NTS strains was determined by estimating the minimum inhibitory concentrations and minimum bactericidal concentrations. Subsequently, these phytochemicals were subjected to their safety (sheep and human erythrocytic haemolysis) as well as stability (cationic salts, and pH) assays. Results All the three identified phytochemicals ligands were found to be zero violators of Lipinski’s rule of five and exhibited drug-likeness. The compounds tested were categorized as toxicity class-4 by Protox-II and were found to be non- cardiotoxic by StopTox. The docking studies employing 3D model of dispersin and ompC motifs with the identified phytochemical ligands exhibited good binding affinity. The identified phytochemical compounds were observed to be comparatively stable at different conditions (cationic salts, and pH); however, a concentration-dependent increase in the haemolytic assay was observed against sheep as well as human erythrocytes. Conclusions In silico molecular docking studies provided useful insights to understand the interaction of phytochemical ligands with protein motifs of pathogen and should be used routinely before the wet screening of any phytochemicals for their antibacterial, stability, and safety aspects.

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Section: Discussionmentioning

confidence: 89%

In silico molecular docking and in vitro antimicrobial efficacy of phytochemicals against multi-drug-resistant enteroaggregative Escherichia coli and non-typhoidal Salmonella spp.

et al. 2021

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“…The calculated number of rotatable bonds (NRB) values for the isolated N-methyl-2,3-bis(2-hydroxybenzyl)-1Н-indol ( 1 ), lupeol ( 4 ), and coumarin ( 5 ) are less than 10, which indicated the compounds are conformationally stable. 34 …”

Section: Resultsmentioning

confidence: 99%

“…Additionally, gastrointestinal (GI) and blood–brain barrier (BBB) permeation indicate the absorption and distribution of drug molecules. 34 , 35 The in-silico prediction results of absorption, distribution, metabolism and excretion (ADME) of the compounds ( 1 , 3 – 5 ) studied are presented in ( Table 5 ). The Swiss ADME prediction parameters indicated that N-methyl-2,3-bis(2-hydroxybenzyl)-1Н-indol ( 1 ) and coumarin ( 5 ) showed high gastrointestinal (GI) absorption, whereas ( 3 and 4 ) displayed low absorption.…”

Section: Resultsmentioning

confidence: 99%

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Antimicrobial Activity, in silico Molecular Docking, ADMET and DFT Analysis of Secondary Metabolites from Roots of Three Ethiopian Medicinal Plants

Anza¹,

Endale²,

Cardona³

et al. 2021

AABC

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“…46 In this study, the ethanolic extract of D. regia showed the presence of compounds like n-Hexadecanoic acid, and phytol. Hexadecanoic acid, or palmitic acid, has been reported to have anticancer, 47 antibacterial, 48 and antiviral abilities. 49,50 Previous research suggests that phytol has anticancer, 51 antitubercular, 52 anticonvulsant, 53 antioxidant 54 and antimicrobial 55 potential.…”

Section: Discussionmentioning

confidence: 99%

Evaluation Of Antioxidant, Antidiabetic, Anti-Inflammatory And Anticancer Activities Of Delonix Regia Flower Extracts

Benoite

2022

Int J Life Sci Pharm Res

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Non-communicable diseases like diabetes and cancer are the major cause of death worldwide. Various drugs are used for the treatment of these diseases. However, they cause lots of side effects. There is a need for alternate drugs with fewer side effects. Medicinal plants serve as a good source for alternate form of treatment. Therefore, in this study, ethanolic and aqueous extracts of D. regia flowers were evaluated for their antioxidant, antidiabetic, anti-inflammatory and cytotoxic activity to justify its use as a medicinal plant. Total phenol and flavonoid content of the extracts were measured. GC-MS analysis of the extracts were done to investigate the presence of various bioactive compounds. Antioxidant activity was assessed by radical scavenging and reduction assays. Antidiabetic activity was assessed by the ability of extracts to inhibit enzyme alpha amylase. Anti-inflammatory activity was evaluated by membrane stabilization activity. Anticancer activity against MCF-7 and A549 cell lines were measured by the MTT assay.The ethanolic extract contained more phenols (282.940.80 mgGAE/g) and flavonoids (140.912.27 mgQE/g). GC-MS analysis showed the presence of compounds belonging to fatty acids, alkanes, phenols and organic alcohols. The aqueous extract showed strong superoxide radical scavenging activity with a low IC50 of 39.35±0.74 µg/mL. The ethanolic extract showed higher ferric reducing power with an IC50 of 59.65±0.28µg/mL. Ethanolic extract was more potent in inhibiting alpha amylase with a low IC50 value of 47.14±0.6 µg/mL. Ethanolic extract also showed maximum inhibition of 88.86±0.1% against heat induced lysis of cell membrane. Both extracts affected the proliferation of MCF-7 and A549 cell lines at 160 µg/mL. The results of the present study support the use of D. regia flower as a potential source of bioactive phytochemicals and can be used as a plant-based antioxidant, antidiabetic, anti-inflammatory and anticancer agent.

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Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents from brown alga sargassum platycarpum

Cited by 47 publications

References 42 publications

In silico molecular docking and in vitro antimicrobial efficacy of phytochemicals against multi-drug-resistant enteroaggregative Escherichia coli and non-typhoidal Salmonella spp.

In silico molecular docking and in vitro antimicrobial efficacy of phytochemicals against multi-drug-resistant enteroaggregative Escherichia coli and non-typhoidal Salmonella spp.

Antimicrobial Activity, in silico Molecular Docking, ADMET and DFT Analysis of Secondary Metabolites from Roots of Three Ethiopian Medicinal Plants

Evaluation Of Antioxidant, Antidiabetic, Anti-Inflammatory And Anticancer Activities Of Delonix Regia Flower Extracts

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