Isolation and in silico prediction of potential drug-like compounds from Anethum sowa L. root extracts targeted towards cancer therapy

Saleh‐E‐In, Md. Moshfekus; Roy, Ayan; Al-Mansur, Muhammad Abdullah; Hasan, Choudhury M.; Rahim, M.; Sultana, Nazia; Ahmed, Shamim; Islam, Md. Rabiul; Staden, J. Van

doi:10.1016/j.compbiolchem.2018.11.025

Cited by 17 publications

(9 citation statements)

References 170 publications

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“…In general, polar solvents, such as water (H 2 O), methanol (MeOH), ethanol (EtOH), acetone, and their aqueous mixtures, are the most widely used as extraction solvents [47,49,50,51,52,53,54,55,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,73]. The use of EtOAc, chloroform, dichloromethane, and petroleum ether has also been described in the literature [56,59,61,67,74,75,76,77,78]. Kvievis et al have recently evaluated the content of furanocoumarins in the seeds of P. sativa [79].…”

Section: Extraction Of Furanocoumarins From Plantsmentioning

confidence: 99%

“…Solid-liquid extraction (SLE) with organic solvents by means of conventional extraction techniques still represents the most frequently used technique for the extraction of furanocoumarins from different plant material. In this ambit, static and dynamic maceration at room temperature from 30 min to 3 days have been used for both the extraction of furocoumarins for analytical purpose and for their isolation from different plant material, even if to a lesser extent [47,49,57,58,59,63,64,67,68,69,73,76,78,79]. Soxhlet extraction has been rarely applied in the ambit of the qualitative and quantitative analysis of furanocoumarins from different plant sources, since it represents a time and solvent consuming process, although it allows for an exhaustive extraction of the target compounds.…”

Section: Extraction Of Furanocoumarins From Plantsmentioning

confidence: 99%

“…In this case, Soxhlet extraction and heat reflux extraction (HRE) have been widely applied with both polar and non-polar solvents [71,72,74,75,77]. After the extraction, furanocoumarins have been frequently isolated from the raw extracts by means of sequential silica gel column chromatography, eluted under normal phase conditions [66,69,70,71,72,75,76,77,78,79]. It is worth noting that preparative counter current chromatography has also been applied to achieve the final purification of furanocoumarins from Angelica dahurica and Toddalia asiatica (L.) Lam.…”

Section: Extraction Of Furanocoumarins From Plantsmentioning

confidence: 99%

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Botanical Sources, Chemistry, Analysis, and Biological Activity of Furanocoumarins of Pharmaceutical Interest

et al. 2019

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The aim of this work is to provide a critical review of plant furanocoumarins from different points of view, including their chemistry and biosynthetic pathways to their extraction, analysis, and synthesis, to the main biological activities found for these active compounds, in order to highlight their potential within pharmaceutical science. The limits and the possible improvements needed for research involving these molecules are also highlighted and discussed.

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Section: Extraction Of Furanocoumarins From Plantsmentioning

confidence: 99%

Section: Extraction Of Furanocoumarins From Plantsmentioning

confidence: 99%

Section: Extraction Of Furanocoumarins From Plantsmentioning

confidence: 99%

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Botanical Sources, Chemistry, Analysis, and Biological Activity of Furanocoumarins of Pharmaceutical Interest

et al. 2019

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“…The RMSD is a measure of the accuracy of the docking protocol used, 55 an RMSD value of <2 Å being deemed successful. 56,57 Moreover, the docking poses and ligand interactions were viewed using Biovia Discovery Studio Visualizer 2019 (Accelrys Inc., San Diego, CA, USA) to visually confirm if the essential residues and interactions observed in the crystal structure were maintained in the simulated structure.…”

Section: Reverse Molecular Dockingmentioning

confidence: 99%

In Ovo and In Silico Evaluation of the Anti-Angiogenic Potential of Syringin

Aventurado¹,

Billones²,

Vasquez³

et al. 2020

DDDT

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Introduction: Cancer is considered as one of the deadliest human diseases today. Angiogenesis, the propagation of new blood vessels from pre-existing vasculature, is a critical step in the progression of cancer as it is essential in the growth and metastasis of tumors. Hence, suppression of angiogenesis is a promising approach in cancer therapy. Syringin, a phenylpropanoid glycoside with a molecular formula of C 17 H 24 O 9 , has been found to exhibit chemopreventive effects. However, its anti-angiogenic activity and the underlying mechanism of action are still unknown. Methods: In this work, in ovo chorioallantoic membrane (CAM) assay has been conducted to evaluate the effect of syringin on neovascularization. Additionally, reverse molecular docking studies have been performed in order to identify the probable enzyme targets in the angiogenesis pathway. Results: Treatment with syringin showed significant dose-dependent inhibition of blood vessel length and junctions in the CAM of duck eggs; the anti-angiogenic activity of syringin at 100 µM and 200 µM is comparable with 200 µM of the positive control celecoxib. The results of reverse docking studies indicate that syringin binds the strongest to dihydrofolate reductase (DHFR) and, to some extent, with transforming growth factorbeta receptor type 1 (TGF-βR1), vascular endothelial growth factor receptor 2 (VEGFR2), and matrix metalloproteinase-2 (MMP-2). Furthermore, ADMET models revealed that syringin potentially possesses excellent pharmacokinetic and toxicity profiles. Conclusion: This study demonstrates the potential of syringin as an anti-angiogenic agent and elicits further investigations to establish its application in cancer suppression.

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“…physicochemical properties were analyzed to determine the efficient metabolism, therapeutic safety, and precision of the identified compounds[25] using various properties such as molecular weight, hydrogen-bond donor, hydrogen-bond acceptor, logarithms of partial coefficient (LogP), molar refractivity, number of rotatable bonds, topological polar surface area (TPSA), and PAINS(Table 3). The analyses were carried out based on the rule of drug-likeness used during the process of drug design and discovery.…”

mentioning

confidence: 99%

In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal Plants

Qazi¹,

Isa

Mustapha³

et al. 2020

Preprint

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The Severe Acute Respiratory Syndrome 2 (SARS-CoV-2) is an infectious virus that causes mild to severe life-threatening upper respiratory tract infection. The virus emerged in Wuhan, China in 2019, and later spread across the globe. Its genome has been completely sequenced and based on the genomic information, the virus possessed 3C-Like Main Protease (3CLpro), an essential multifunctional enzyme that plays a vital role in the replication and transcription of the virus by cleaving polyprotein at eleven various sites to produce different non-structural proteins. This makes the protein an important target for drug design and discovery. Herein, we analyzed the interaction between the 3CLpro and potential inhibitory compounds identified from the extracts of Zingiber offinale and Anacardium occidentale using in silico docking and Molecular Dynamics (MD) Simulation. The crystal structure of SARS-CoV-2 main protease in complex with 02J (5-Methylisoxazole-3-carboxylic acid) and PEJ (composite ligand) (PDB Code: 6LU7,2.16Å) retrieved from Protein Data Bank (PDB) and subject to structure optimization and energy minimization. A total of twenty-nine compounds were obtained from the extracts of Zingiber offinale and the leaves of Anacardium occidentale. These compounds were screened for physicochemical (Lipinski rule of five, Veber rule, and Egan filter), Pan-Assay Interference Structure (PAINS), and pharmacokinetic properties to determine the Pharmaceutical Active Ingredients (PAIs). Of the 29 compounds, only nineteen (19) possessed drug-likeness properties with efficient oral bioavailability and less toxicity. These compounds subjected to molecular docking analysis to determine their binding energies with the 3CLpro. The result of the analysis indicated that the free binding energies of the compounds ranged between ˗5.08 and -10.24kcal/mol, better than the binding energies of 02j (-4.10kcal/mol) and PJE (-5.07kcal.mol). Six compounds (CID_99615 = -10.24kcal/mol, CID_3981360 = 9.75kcal/mol, CID_9910474 = -9.14kcal/mol, CID_11697907 = -9.10kcal/mol, CID_10503282 = -9.09kcal/mol and CID_620012 = -8.53kcal/mol) with good binding energies further selected and subjected to MD Simulation to determine the stability of the protein-ligand complex. The results of the analysis indicated that all the ligands form stable complexes with the protein, although, CID_9910474 and CID_10503282 had a better stability when compared to other selected phytochemicals (CID_99615, CID_3981360, CID_620012, and CID_11697907).

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Isolation and in silico prediction of potential drug-like compounds from Anethum sowa L. root extracts targeted towards cancer therapy

Cited by 17 publications

References 170 publications

Botanical Sources, Chemistry, Analysis, and Biological Activity of Furanocoumarins of Pharmaceutical Interest

Botanical Sources, Chemistry, Analysis, and Biological Activity of Furanocoumarins of Pharmaceutical Interest

<p>In Ovo and In Silico Evaluation of the Anti-Angiogenic Potential of Syringin</p>

In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal Plants

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