scholarly journals INHIBITION OF α-AMYLASE AND α-GLUCOSIDASE BY (6RS)-22-HYDROXY-23,24,25,26,27-PENTANOR-VITAMIN-D3-6,19-SULFUR DIOXIDE-ADDUCT, MANOALIDE AND 5β-CHOLESTANE-3α,7α,12α,24,25,26-HEXOL ISOLATED FROM ACETONE EXTRACT OF HELIANTHUS ANNUUS L. SEEDS

2018 ◽  
Vol 10 (5) ◽  
pp. 39 ◽  
Author(s):  
Varsha V. Sonkamble ◽  
Nilesh S. Wagh ◽  
Laxmikant H. Kamble
Keyword(s):  
Helianthus Annuus ◽  
Vitamin D3 ◽  
In Silico ◽  
Binding Energies ◽  
Acetone Extract ◽  
Bioactive Molecules ◽  
Total Phenolic ◽  
Helianthus Annuus L ◽  
Kinetics Studies

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. 

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 ◽  
...  
Keyword(s):  
Stratum Corneum ◽  
Gallic Acid ◽  
In Silico ◽  
Ostwald Ripening ◽  
Elaeis Guineensis ◽  
Binding Energies ◽  
Skin Hydration ◽  
Total Phenolic ◽  
Release Mechanism

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.

Novel Spiro/non-Spiro Pyranopyrazoles: Eco-Friendly Synthesis, In-vitro Anticancer Activity, DNA Binding, and In-silico Docking Studies

2019 ◽  
Vol 15 (2) ◽  
pp. 257-267 ◽  
Author(s):  
Paritosh Shukla ◽  
Ashok Sharma ◽  
Leena Fageria ◽  
Rajdeep Chowdhury
Keyword(s):  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Docking Studies ◽  
Bioactive Molecules ◽  
Microwave Assisted Synthesis ◽  
Binding Affinities ◽  
In Silico Docking

Background: Cancer being a deadly disease, many reports of new chemical entities are available. Pyranopyrazole (PPZ) compounds have also been disclosed as bioactive molecules but mainly as antimicrobial agents. Based on one previous report and our interest in anticancer drug design, we decided to explore PPZs as anticancer agents. To the best of our knowledge, we found that a comprehensive study, involving synthesis, in-vitro biological activity determination, exploration of the mechanism of inhibition and finally in-silico docking studies, was missing in earlier reports. This is what the present study intends to accomplish. Methods: Ten spiro and eleven non-spiro PPZ molecules were synthesized by environment-friendly multicomponent reaction (MCR) strategy. After subjecting each of the newly synthesized molecules to Hep3b hepatocellular carcinoma cell lines assay, we selectively measured the Optical Density (OD) of the most active ones. Then, the compound exhibiting the best activity was docked against human CHK- 1 protein to get an insight into the binding affinities and a quick structure activity relationship (SAR) of the PPZs. Results: The two series of spiro and non-spiro PPZs were easily synthesized in high yields using microwave assisted synthesis and other methods. Among the synthesized compounds, most compounds showed moderate to good anticancer activity against the MTT assay. After performing the absorbance studies we found that the non-spiro molecules showed better apoptosis results and appeared to bind to DNA causing disruption in their structures. Finally, the docking results of compound 5h (having N,Ndimethylamino substituted moiety) clearly showed good binding affinities as predicted by our experimental findings. Conclusion: The paper describes a comprehensive synthesis, in-vitro and docking studies done on new PPZs. The newly synthesized series of spiro and non-spiro PPZs were found to possess antineoplasmic activity as evinced by the studies on hep3b cells. Also, the UV visible absorbance study gave clues to the possible binding of these molecules to the DNA. Docking studies corroborated well with the experimental results. Thus, these new molecules appear to be potential anticancer agents, but further studies are required to substantiate and elaborate on these findings.

scholarly journals In vitro and in vivo water stress in sunflower, Helianthus annuus L

Helia ◽  
2004 ◽  
Vol 27 (40) ◽  
pp. 227-236 ◽  
Author(s):  
H. Turhan ◽  
I. Baser
Keyword(s):  
Water Stress ◽  
Helianthus Annuus ◽  
Helianthus Annuus L

scholarly journals Inhibition of Heme Polymerization Invitro Assay Of Extract of Sirih Leaf (Piper betle Linn.) and Sun Flower Leaves (Helianthus annuus L.)

2020 ◽  
Vol 7 (1) ◽  
pp. 22 ◽  
Author(s):  
Ami Tjitraresmi ◽  
Moelyono Moektiwardoyo ◽  
Yasmiwar Susilawati
Keyword(s):  
Helianthus Annuus ◽  
Antimalarial Activity ◽  
Antimalarial Drugs ◽  
Piper Betle ◽  
Phytochemical Screening ◽  
Helianthus Annuus L ◽  
Betel Leaf ◽  
The People ◽  
Ic50 Values

Malaria is a disease that occurs in tropical countries like Indonesia. The incidence of malaria in the world is still quite high and the occurrence of cases of Plasmodium resistance to antimalarial drugs and the widespread of resistance have prompted researchers to look for new antimalarial drugs, especially from natural materials. Betel leaf (Piper betle Linn.) And sunflower leaf (Helianthus annuus L.) have long been used by the people of Indonesia as an antimalarial drug. The purpose of this study was to determine antimalarial activity through inhibition of heme polymerization and determine secondary metabolite compounds by phytochemical screening from betel leaves and sunflower leaves. The heme polymerization inhibition activity assay was carried out by the in-vitro method using a microplate reader at 415 nm and 630 nm wavelengths. IC50 values of betel leaf extract and sunflower leaf were 178.67 μg/ml and 160.10 μg/ml, respectively. Phytochemical screening results from betel leaf showed the presence of flavonoids, polyphenols, tannins, quinones, saponins, and monoterpenoids-sesquiterpenoids, while sunflower leaves contain alkaloids, polyphenols, flavonoids, steroids and monoterpenoids-sesquiterpenoids.Keywords: Piper betle Linn., Helianthus annuus L., Malaria, Heme Polymerization

scholarly journals Ficus benghalensis as Potential Inhibitor of 5α-Reductase for Hair Growth Promotion: In Vitro, In Silico, and In Vivo Evaluation

2021 ◽  
Vol 12 ◽  
Author(s):  
Jawaria Iltaf ◽  
Sobia Noreen ◽  
Muhammad Fayyaz ur Rehman ◽  
Shazia Akram Ghumman ◽  
Fozia Batool ◽  
...  
Keyword(s):  
In Silico ◽  
Hair Growth ◽  
De Novo ◽  
Growth Promotion ◽  
Hair Follicles ◽  
Binding Energies ◽  
Ficus Benghalensis ◽  
Rp Hplc

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.

scholarly journals Antiproliferative Benzoindazolequinones as Potential Cyclooxygenase-2 Inhibitors

Molecules ◽  
2019 ◽  
Vol 24 (12) ◽  
pp. 2261 ◽  
Author(s):  
Aurora Molinari ◽  
Alfonso Oliva ◽  
Marlene Arismendi-Macuer ◽  
Leda Guzmán ◽  
Waldo Acevedo ◽  
...  
Keyword(s):  
Cell Lines ◽  
In Silico ◽  
Antitumor Agents ◽  
Human Cancer ◽  
In Vitro Models ◽  
Cyclooxygenase 2 ◽  
Binding Energies ◽  
Human Cancer Cells ◽  
Mcf 7

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.

scholarly journals THE POTENTIAL OF ROBUSTA COFFEE (COFFEA CANEPHORA) AS A COLORECTAL CANCER THERAPY MODALITY: AN IN SILICO STUDY

2021 ◽  
pp. 83-87
Author(s):  
DESSY AGUSTINI ◽  
LEO VERNADESLY ◽  
DELVIANA ◽  
THEODORUS
Keyword(s):  
Colorectal Cancer ◽  
In Silico ◽  
Hydrophobic Interactions ◽  
Binding Energies ◽  
In Vivo Studies ◽  
Discovery Studio ◽  
Robusta Coffee ◽  
In Silico Study

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.

scholarly journals HIV-1 Protease and Reverse Transcriptase Inhibitory Activities of Curcuma aeruginosa Roxb. Rhizome Extracts and the Phytochemical Profile Analysis: In Vitro and In Silico Screening

2021 ◽  
Vol 14 (11) ◽  
pp. 1115
Author(s):  
Chanin Sillapachaiyaporn ◽  
Panthakarn Rangsinth ◽  
Sunita Nilkhet ◽  
Nuntanat Moungkote ◽  
Siriporn Chuchawankul
Keyword(s):  
Antioxidant Activity ◽  
Reverse Transcriptase ◽  
In Silico ◽  
Active Sites ◽  
Profile Analysis ◽  
Total Phenolic ◽  
Inhibitory Activities ◽  
Anti Hiv ◽  
Hiv 1

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.

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