scholarly journals Thermodynamic stability, in-vitro permeability, and in-silico molecular modeling of the optimal Elaeis guineensis leaves extract water-in-oil nanoemulsion

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Nissha Bharrathi Romes ◽  
Roswanira Abdul Wahab ◽  
Mariani Abdul Hamid ◽  
Habeebat Adekilekun Oyewusi ◽  
Nurul Huda ◽  
...  

AbstractNanoemulsion is a delivery system used to enhance bioavailability of plant-based compounds across the stratum corneum. Elaeis guineensis leaves are rich source of polyphenolic antioxidants, viz. gallic acid and catechin. The optimal E. guineensis leaves extract water-in-oil nanoemulsion was stable against coalescence, but it was under significant influence of Ostwald ripening over 90 days at 25 °C. The in-vitro permeability revealed a controlled and sustained release of the total phenolic compounds (TPC) of EgLE with a cumulative amount of 1935.0 ± 45.7 µgcm−2 after 8 h. The steady-state flux and permeation coefficient values were 241.9 ± 5.7 µgcm−2 h−1 and 1.15 ± 0.03 cm.h−1, respectively. The kinetic release mechanism for TPC of EgLE was best described by the Korsmeyer–Peppas model due to the highest linearity of R2 = 0.9961, indicating super case II transport mechanism. The in-silico molecular modelling predicted that the aquaporin-3 protein in the stratum corneum bonded preferably to catechin over gallic acid through hydrogen bonds due to the lowest binding energies of − 57.514 kcal/mol and − 8.553 kcal/mol, respectively. Thus, the in-silico study further verified that catechin could improve skin hydration. Therefore, the optimal nanoemulsion could be used topically as moisturizer to enhance skin hydration based on the in-silico prediction.

Author(s):  
Varsha V. Sonkamble ◽  
Nilesh S. Wagh ◽  
Laxmikant H. Kamble

Objective: This investigation includes characterization of phytochemicals from acetone extract of Helianthus annuus L. seeds responsible for α-amylase and α-glucosidase inhibition revealed from in vitro and in silico approaches.Methods: Seed extract was qualitatively and quantitatively analysed for the presence of bioactive molecules. In vitro α-amylase and α-glucosidase inhibition assays and kinetics studies for α-glucosidase were done. Thin layer chromatography (TLC) autography of extract was done to screen potent inhibitors and characterized by high-resolution liquid chromatography-mass spectrometry (HR LC-MS). Characterized molecules were further used for in silico studies.Results: Qualitative investigation reveals the presence of flavonoids, glycosides, alkaloids, terpenoids, and steroids. Quantitative analysis for total phenolic content and total flavonoid content of the extract was 0.1±0.005 mg/ml GAE and 0.025±0.003 mg/ml QE respectively. Percent inhibition of α-amylase and α-glucosidase ascertained in presence of extract was 60.42±0.6 and 83.22±0.18 at 0.01 mg while 36.24±0.81 and 37.67±0.15 at 0.005 mg of extracts for both enzymes respectively. Kinetics studies of α-glucosidase inhibition illustrated the non-competitive type of inhibition. TLC autography inhibition patterns were characterized by HR LC-MS. Characterized molecules on docking revealed (6RS)-22-hydroxy-23,24,25,26,27-pentanor-vitamin-D3-6,19-sulfurdioxide-adduct, manoalide and 5β-cholestane-3α,7α,12α,24,25,26-hexol as the best docked molecules with lowest binding energies of-12.5,-11 and-10.2 kcal/mol for α-amylase and-14.2,-11 and-11.2 kcal/mol for α-glucosidase respectively.Conclusion: Results clearly suggested that (6RS)-22-hydroxy-23,24,25,26,27-pentanor-vitamin-D3-6,19-sulfurdioxide-adduct, manoalide and 5β-cholestane-3α,7α,12α,24,25,26-hexol could be considered as lead molecules for the discovery of potent antidiabetic agents. 


Author(s):  
Gaurav Mahesh Doshi ◽  
Manjushree Kundalik Pawar ◽  
Kajal Haribhai Chavda

Background: The current research was undertaken on dried fruits of Capparis moonii to screen its potential for immunomodulatory and cancer indications with identification of phytoconstituents by chromatographic techniques.Methods: Methanolic (MECN), hydro-methanolic (HMECN) and aqueous extracts (AQCN) of Capparis moonii were subjected to high performance thin layer chromatography (HPTLC) and high-performance liquid chromatography (HPLC) after studying the total phenolic and flavonoid content by using rutin and gallic acid as standards respectively as well as undertaking powder characteristics and preliminary phytochemical screening. Immunomodulatory activities covered were hemagglutination antibody titre and delayed-type hypersensitivity reaction with the aid of sheep red blood cells (0.5×109) as antigens.  The extracts were studied for antioxidant potential. Anticancer prospects were focusing on in vitro cell lines screening (MCF 7 and HCT 15) by Sulforhodamine B assay method and potato disc assay.Results: The total phenolic and flavonoid content of MECM, HMECM and AQCM fruits extracts were found to be 0.20, 0.11 and 0.47 mg of gallic acid/g and 78.3, 18.8 and 64.4 mg of rutin/g respectively. Rutin and quercetin were confirmed by HPTLC and HPLC showing well resolved peaks. IC50 values in antioxidant studies were found to be significant with all the extracts. Significant immunomodulatory effect was noticed at 200mg/kg in both models (high antibody titre levels and decrease paw volume after 48 h). Unsatisfactory results were observed with selected cell lines and disc assay.Conclusions: Thus, selected fruits may probably have immunomodulatory potential due to presence of flavonols (rutin and quercetin).


2021 ◽  
Vol 12 ◽  
Author(s):  
Jawaria Iltaf ◽  
Sobia Noreen ◽  
Muhammad Fayyaz ur Rehman ◽  
Shazia Akram Ghumman ◽  
Fozia Batool ◽  
...  

The screening of hair follicles, dermal papilla cells, and keratinocytes through in vitro, in vivo, and histology has previously been reported to combat alopecia. Ficus benghalensis has been used conventionally to cure skin and hair disorders, although its effect on 5α-reductase II is still unknown. Currently, we aim to analyze the phytotherapeutic impact of F. benghalensis leaf extracts (FBLEs) for promoting hair growth in rabbits along with in vitro inhibition of the steroid isozyme 5α-reductase II. The inhibition of 5α-reductase II by FBLEs was assessed by RP-HPLC, using the NADPH cofactor as the reaction initiator and Minoxin (5%) as a positive control. In silico studies were performed using AutoDock Vina to visualize the interaction between 5α-reductase II and the reported phytoconstituents present in FBLEs. Hair growth in female albino rabbits was investigated by applying an oral dose of the FBLE formulation and control drug to the skin once a day. The skin tissues were examined by histology to see hair follicles. Further, FAAS, FTIR, and antioxidants were performed to check the trace elements and secondary metabolites in the FBLEs. The results of RP-HPLC and the binding energies showed that FBLEs reduced the catalytic activity of 5α-reductase II and improved cell proliferation in rabbits. The statistical analysis (p < 0.05 or 0.01) and percentage inhibition (>70%) suggested that hydroalcoholic FBLE has more potential in increasing hair growth by elongating hair follicle’s anagen phase. FAAS, FTIR, and antioxidant experiments revealed sufficient concentrations of Zn, Cu, K, and Fe, together with the presence of polyphenols and scavenging activity in FBLE. Overall, we found that FBLEs are potent in stimulating hair follicle maturation by reducing the 5α-reductase II action, so they may serve as a principal choice in de novo drug designing to treat hair loss.


2020 ◽  
Vol 44 (1) ◽  
pp. 33-41
Author(s):  
Md Nazim Uddin ◽  
Subrata Chandra Roy ◽  
Abdulla All Mamun ◽  
Kanika Mitra ◽  
Md Zahurul Haque ◽  
...  

The phytochemicals (total phenolic, tannin, flavonoid, alkaloid, and saponin) contents in the Aloe vera gel derived from the leaf of Aloe vera (L.) Burm. f. (Synonym Aloe barbadensismiller) were extracted and their antioxidant capacity was studied by Ferric reducing antioxidant power assay (FRAP), by free radical-scavenging capability using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS). Three different solvents with three different polarities CH3OH, CH3OH: HCl, CH3CH3OH: H2O were used at v/v ratio of 100, 98:2, 70:30, respectively. The acidified methanol solvent extracted the highest amounts of phytochemicals including total phenolic (4.64 mg gallic acid equivalent/g), tannin (3.84 mg tannic acid equivalent/g), alkaloid (662 mg piperine equivalent/g), and saponin (353 mg diosgenin equivalents/g) compared to the other two solvents. Similarly, in the extract with acidified methanol solvent, high level of total antioxidant activity (about 12 mg gallic acid equivalent/g) and scavenging effects expressed as 50% inhibition concentrations (IC50) for DPPH and ABTS assay were determined to be about 61 μg/mL and 371 μg/mL, respectively, which are higher than those with the other two solvents. The gel extract could be used as a potent antioxidant in medicine and food industries. Journal of Bangladesh Academy of Sciences, Vol. 44, No. 1, 33-41, 2020


Molecules ◽  
2019 ◽  
Vol 24 (12) ◽  
pp. 2261 ◽  
Author(s):  
Aurora Molinari ◽  
Alfonso Oliva ◽  
Marlene Arismendi-Macuer ◽  
Leda Guzmán ◽  
Waldo Acevedo ◽  
...  

Quinones and nitrogen heterocyclic moieties have been recognized as important pharmacophores in the development of antitumor agents. This study aimed to establish whether there was any correlation between the in silico predicted parameters and the in vitro antiproliferative activity of a family of benzoindazolequinones (BIZQs), and to evaluate overexpressed proteins in human cancer cells as potential biomolecular targets of these compounds. For this purpose, this study was carried out using KATO-III and MCF-7 cell lines as in vitro models. Docking results showed that these BIZQs present better binding energies (ΔGbin) values for cyclooxygenase-2 (COX-2) than for other cancer-related proteins. The predicted ∆Gbin values of these BIZQs, classified in three series, positively correlated with IC50 measured in both cell lines (KATO-III: 0.72, 0.41, and 0.90; MCF-7: 0.79, 0.55, and 0.87 for Series I, II, and III, respectively). The results also indicated that compounds 2a, 2c, 6g, and 6k are the most prominent BIZQs, because they showed better IC50 and ∆Gbin values than the other derivatives. In silico drug absorption, distribution, metabolism, and excretion (ADME) properties of the three series were also analyzed and showed that several BIZQs could be selected as potential candidates for cancer pre-clinical assays.


Author(s):  
DESSY AGUSTINI ◽  
LEO VERNADESLY ◽  
DELVIANA ◽  
THEODORUS

Objectives: This research aims to determine the efficacy of compounds in robusta coffee against colorectal cancer through the inhibition of the T-cell immunoglobulin and immunoreceptor tyrosine-based inhibitory motif domain (TIGIT) receptor. Methods: This in silico study has been conducted in computing platform from June to August 2021. The selected test compounds would go through the Lipinski rule screening through the SwissADME website and the compounds that met these regulations would be docked to the TIGIT protein using AutoDock Tools and AutoDock Vina. The interactions with the highest binding energies were visualized using BIOVIA Discovery Studio 2020. The test compounds then underwent a toxicity profile analysis on the admetSAR 2.0 website. Results: All test compounds complied with the Lipinski rule. The molecular docking results showed the highest binding energy in kahweol and cafestol (−8.1 kcal/mol) compared to OMC (−7.9 kcal/mol), chlorogenic acid (−7.8 kcal/mol), caffeic acid (−6.3 kcal/mol), caffeine (−6.1 kcal/mol), trigonelline (−5.3 kcal/mol), HMF (−5.1 kcal/mol), furfuryl alcohol (−4.4 kcal/mol), and 5-fluorouracil as the comparator drug (−5.3 kcal/mol). Kahweol, cafestol, and 5-fluorouracil revealed the hydrophobic interactions and hydrogen bonds with amino acid residues in TIGIT. Kahweol and cafestol unveiled minimal toxicity prediction Conclusion: Kahweol and cafestol demonstrated the best results in inhibiting the TIGIT protein which played a role in colorectal cancer. In vitro and in vivo studies are needed to strengthen the findings of this research.


Author(s):  
AMALA DIVYA S. ◽  
THAMARAIKANI V. ◽  
SEKAR T.

Objective: Sarcostemma brunonianum Wight and Arn is a potential medicinal plant belonging to Asclepiadaceae. Bioactive constituents of the plant support the application of treating various ailments in the traditional system of medicine. The study aims to determine the presence of various phytoconstituents in stem, root, and flowers. Methods: Hot percolation method was carried out to obtain crude extracts using different solvent systems from low polar-high polar solvents ranging from petroleum ether, chloroform, (mid-polar) ethyl acetate, methanol and water. Estimation of total phenols, tannins and In vitro antioxidant, anti-inflammatory activities were evaluated for the determination of potential pharmaceutical drugs. Results: The results revealed the presence of some phytoconstituents such as phenols, tannins, glycosides, gums and mucilages. Ascorbic acid, BSA, Rutin and Gallic acid were used as the reference standard. The total phenolic content was found to be high in stem methanol extract 440.84±69.99 mg/g Gallic acid equivalent, whereas the tannin content was 291.78±4.68 mg/g GAE. The result proves that the S. brunonianum stem methanol extract possesses antioxidant and anti-inflammatory activities when compared to reference standards. In vitro, Nitric oxide scavenging activity of stem showed a maximum % of inhibition in methanol stem extract (24.39µg/ml) and anti-inflammatory activity maximum inhibition was found to be (55.56 %) in stem methanol and flower(53.62 %). The IC50 (concentration required for 50% inhibition) was also calculated for the DPPH radical model. Conclusion: This study results proclaims and justifies the role of folklore medicinal plant S. brunonianum in the treatment of inflammatory-related ailments and can be recommended for an effective drug.


2021 ◽  
Vol 14 (11) ◽  
pp. 1115
Author(s):  
Chanin Sillapachaiyaporn ◽  
Panthakarn Rangsinth ◽  
Sunita Nilkhet ◽  
Nuntanat Moungkote ◽  
Siriporn Chuchawankul

Human immunodeficiency virus type-1 (HIV-1) infection causes acquired immunodeficiency syndrome (AIDS). Currently, several anti-retroviral drugs are available, but adverse effects of these drugs have been reported. Herein, we focused on the anti-HIV-1 activity of Curcuma aeruginosa Roxb. (CA) extracted by hexane (CA-H), ethyl acetate (CA-EA), and methanol (CA-M). The in vitro HIV-1 protease (PR) and HIV-1 reverse transcriptase (RT) inhibitory activities of CA extracts were screened. CA-M potentially inhibited HIV-1 PR (82.44%) comparable to Pepstatin A (81.48%), followed by CA-EA (67.05%) and CA-H (47.6%), respectively. All extracts exhibited moderate inhibition of HIV-1 RT (64.97 to 76.93%). Besides, phytochemical constituents of CA extracts were identified by GC-MS and UPLC-HRMS. Fatty acids, amino acids, and terpenoids were the major compounds found in the extracts. Furthermore, drug-likeness parameters and the ability of CA-identified compounds on blocking of the HIV-1 PR and RT active sites were in silico investigated. Dihydroergocornine, 3β,6α,7α-trihydroxy-5β-cholan-24-oic acid, and 6β,11β,16α,17α,21-Pentahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide showed strong binding affinities at the active residues of both HIV-1 PR and RT. Moreover, antioxidant activity of CA extracts was determined. CA-EA exhibited the highest antioxidant activity, which positively related to the amount of total phenolic content. This study provided beneficial data for anti-HIV-1 drug discovery from CA extracts.


2021 ◽  
Author(s):  
Gideon A. Gyebi ◽  
Oludare M. Ogunyemi ◽  
Ibrahim M. Ibrahim ◽  
Saheed O. Afolabi ◽  
Joseph O. Adebayo

Abstract The high morbidity and mortality rate of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) infection arises majorly from the Acute Respiratory Distress Syndrome and “cytokine storm” syndrome, which is sustained by an aberrant systemic inflammatory response and elevated pro-inflammatory cytokines. Thus, phytocompounds with broad-spectrum anti-inflammatory activity that target multiple SARS-CoV-2 proteins will enhance the development of effective drugs against the disease. In this study, an in-house library of 106 steriodal plant-derived pregnanes (PDPs) was docked in the active regions of human glucocorticoid receptors (hGRs) in a comparative molecular docking analysis. Based on the minimal binding energy and a comparative dexamethason binding mode analysis, a list of top twenty ranked PDPs docked in the agonist conformation of hGR, with binding energies ranging between -9.8 and -11.2 Kcal/mol, was obtained and analyzed for interactions with the human Janus kinases 1 and Interleukins-6 and SARS-CoV-2 3-chymotrypsin-like protease, Papain-like protease and RNA-dependent RNA polymerase. For each target protein, the top three ranked PDPs were selected. Eight PDPs (bregenin, hirundigenin, anhydroholantogenin, atratogenin A, atratogenin B, glaucogenin A, glaucogenin C and glaucogenin D) with high binding tendencies to the catalytic residues of multiple targets were identified. A high degree of structural stability was observed from the 100 ns molecular dynamics simulation analyses of glaucogenin C and hirundigenin complexes of hGR. The selected top-eight ranked PDPs demonstrated favourable druggable and in silico ADMET properties. Thus, the therapeutic potentials of glaucogenin C and hirundigenin can be explored for further in vitro and in vivo studies.


2020 ◽  
Author(s):  
Mustafa Alhaji Isa ◽  
Muhammad M Ibrahim

The 3-hydroquinate synthase (DHQase) is an enzyme that catalyzes the third step of the shikimate pathway in <i>Mycobacterium tuberculosis</i> (MTB), by converting 3-dehydroquinate into 3-dehydroshikimate. In this study, the novel inhibitors of DHQase from MTB was identified using in silico approach. The crystal structure of DHQase bound to 1,3,4-trihydroxy-5-(3-phenoxypropyl)-cyclohexane-1-carboxylic acid (CA) obtained from the Protein Data Bank (PDB ID: 3N76). The structure prepared through energy minimization and structure optimization. A total of 9699 compounds obtained from Zinc and PubChem databases capable of binding to DHQase and subjected to virtual screening through Lipinski’s rule of five and molecular docking analysis. Eight (8) compounds with good binding energies, ranged between ─8.99 to ─8.39kcal/mol were selected, better than the binding energy of ─4.93kcal/mol for CA and further filtered for pharmacokinetic properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity or ADMET). Five compounds (ZINC14981770, ZINC14741224, ZINC14743698, ZINC13165465, and ZINC8442077) which had desirable pharmacokinetic properties selected for molecular dynamic (MD) simulation and molecular generalized born surface area (MM-GBSA) analyses. The results of the analyses showed that all the compounds formed stable and rigid complexes after the 50ns MD simulation and also had a lower binding as compared to CA. Therefore, these compounds considered as good inhibitors of MTB after in vitro and in vivo validation.”


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