An Experimental and Computational Analysis of Plant Compounds from Whole Urtica dioica L. Plant's Essential Oil for Antioxidant and Antibacterial Activities.

As the Urtica dioica L. whole plant's essential oil has presented significant multiple activities, it was therefore evaluated using the GC-MS technique. This essential oil was investigated for its antioxidant, phytotoxic, and antibacterial activities in vitro. The GC-MS analysis data assisted in the identification of various constituents. The study of the essential oil of U. dioica showed potential antioxidant effects and antibacterial activity against the selected pathogens Escherichia coli -ATCC 9837 (E. coli), Bacillus subtilis-ATCC 6633 (B. subtilis), Staphylococcus aureus-ATCC6538 (S. aureus), Pseudomonas aeruginosa-ATCC 9027 (P. aeruginosa), and Salmonella typhi-ATCC 6539 (S. typhi). The library of 23 phytochemicals was docked by using MOE software, and three top virtual hits with peroxiredoxin protein [PDB ID: 1HD2] and potential target protein [PDB ID: 4TZK] were used; hence, the protein-ligand docking results estimated the best binding conformations and a significant correlation with the experimental analysis, in terms of the docking score and binding interactions with the key residues of the native active binding site. The essential oil in the silico pharmacokinetic profile explained the structure and activity relationships of the selected best hits, and their additional parameters provided insight for further clinical investigations. Therefore, it is concluded that the U. dioica essential oil could be a potent antioxidant and antibacterial agent for aromatherapy through its topical application, if further tested in a laboratory and validated.

Nonfullerene Near-Infrared Sensitive Acceptors "Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core" for Organic Solar Cell Applications: In Silico Molecular Engineering.

End-capped modification is an efficient approach for enhancing the power conversion efficiency of organic solar cells (OSCs). Herein, five novel acceptor molecules have been designed by end-capper modification of the recently synthesized molecule NTIC (R). Different geometric and photovoltaic properties like frontier molecular orbital analysis, absorption maximum, transition density matrix analysis, reorganizational energy, binding energy, oscillator strength, energy of excitation, and charge transfer analysis of designed and reference molecules have been computed by employing density functional theory and time-dependent density functional theory. Designed molecules expressed a narrow energy band gap (E g) with red-shifting in the absorption spectrum. Additionally, low excitation and binding energies are also noted in designed molecules. Excellent values of hole and electron reorganizational energies suggested that designed molecules are effective contributors to the development of the active layer of the organic solar cells. Further, a complex study is also performed for evaluation of charge transfer between the acceptor molecule and the donor polymer. Results of all analyses recommended that designed molecules are effective candidates for high-performance organic solar cell applications.

Antimicrobial, antioxidant potential and phytochemical screening of Fagonia olivieri.

The present paper investigates antioxidant, antimicrobial and photochemical screening different extracts of Fagonia olivieri. Analysis of the data indicated that the subject plant contained a good amount of flavonoids, tannins, saponins, terpenoids and steroids. Maximum concentrations of phenolic compounds was found in methanol fraction (29.0±6.12 mg GAE/g) while minimum (22.10±6.31mg GAE/g) in methylated spirit fraction. Similarly, ethanol fraction contained higher concentration of flavonoid content (135.4±7.63mg Quercetin/g) followed by methanol fraction (138.4±2.96 mg Quercetin/g). Analysis of the data revealed that maximum antioxidant activity was recorded in mthylated spirit fraction (IC50= 10.69±1.66) followed by methanol fraction (IC50= 9.10±0.76) while no activity was noted in hexane fraction. The data indicated good antibacterial and antifungal activity against S. typhi, S. aureus, P. aeruginosa and A. flavus.

Antimicrobial potentials and phytochemical analysis of desert cotton (A. Javanica) and flax (L. Ustitatissimum).

The present study reveals antimicrobial potentials and phytochemical analysis of A. javanica and L. ustitatissimum. Phytochemical analysis indicated that the tested plants contained a substantial amount of flavonoids, terpenoids and steroids while saponins and tannins were absent in L. ustitatissimum, however, tannins were present in A. javanica. L. ustitatissimum contained maximum total phenolic content of 166.36mg/g in methylated spirit fraction while its ethyl acetate fraction contained highest quantity of flavonoids 27.6mg/g in case of Aerva javanica. Antimicrobial potentials of the subject plants revealed that L. ustitatissimum had maximum antibacterial activity (MIC=4.33µg/ml) while A. javanica was most effective against fungal strains (MIC=2.66µg/ml).

In vitro antimicrobial, antioxidant activity and phytochemical screening of Apium graveolens.

The present study evaluates the phytochemical screenings, antioxidant activity and antimicrobial assay of Apium graveolens L. The phytochemical screening showed the presence of flavonoids, tannins, saponins and steroids in Apium graveolens while terpenoids was absent. The total phenolic content was slightly higher in methanolic fraction (63.46 ± 12.00 mg GAE/g) followed by ethanol (36.60 ± 12.28 mg GAE/g) and hexane fractions (34.86 ± 6.96 mg GAE/g). The flavonoid content was high in methanolic extract (56.95 ± 7.14 mg Quorcetin/g) and low level of the content was found in methylated spirit extract (29.2 ± 3.15 mg Quercitin/g). Antioxidant activity assayed by FRAP was higher in methanolic fraction (12.48 ± 1.06 mmole of FeSO4equivalent/litre of extract) compared with other extracts. Likewise, good antimicrobial activity was measured by crude ethanol fraction against S. aureus (MIC=0.12 ± 0.03 µg/ml) and S. typhi (MIC= 0.5 ± 0.2 µg/ml). Results also that ethanolic fraction was effective against A. flavus (MIC= 05 ± 1.0 µg/ml).

Pakistamide C, a new sphingolipid from Abutilon pakistanicum

The Abutilon genus from the Malvaceae family is of medicinal importance, and members of this genus are distributed in the tropical and subtropical regions of Asia and other parts of the world. Abutilon pakistanicum Jafri & Ali is mainly found in Pakistan. It has been used by different systems of traditional medicines to treat different diseases. Pakistamide C, a new sphingolipid, has been isolated from the ethyl acetate soluble fraction of the methanolic extract of A. pakistanicum. Different spectroscopic techniques such as NMR (1H, 13C, COSY, NOESY, HSQC, HMBC) and Mass spectrometry (EI-MS, and FAB-MS experiments) were used to elucidate the structure of pakistamide C.

A review on ethnobotany, phytochemistry and pharmacology of plant genus Caralluma R. Br.

OBJECTIVES: Caralluma is a xerophytic genus used as traditional medicine for the treatment of diabetes, inflammation, leprosy, obesity and rheumatism. Objectives of this review are to establish a relationship between traditional uses and scientific studies by critically evaluating the available fragmented literature on ethnobotany, pharmacology, phytochemistry and toxicology of genus Caralluma. KEY FINDINGS: Ethnomedical uses of Caralluma have been recorded from various countries such as China, India, Iran and Pakistan for six major classes of diseases including diabetes and gastrointestinal disorders. This review indicated the efficacy of genus Caralluma in several in vitro and in vivo pharmacological properties such as antimicrobial, antioxidant and anticancer activity. These bioactivity might be due to the presence of certain classes of compounds in genus Caralluma including pregnane glycosides, flavonoid glycosides and flavones. SUMMARY: Traditional uses and scientific evaluation of Caralluma indicates that it is one of the most widely used genus in some parts of the world. Further studies on the structural activity relationship of some of the isolated compound may improve their biological potency as well as scientific exploitation of traditional uses of the genus.

Comparative metabolite profiling and chemical study of Ramalina siliquosa complex using LC-ESI-MS/MS approach.

A chemical study of the lichen Ramalina siliquosa complex found in Brittany was conducted. Eight chemotypes were considered and their chemical composition was elucidated for the first time by LC-MS analysis. Ten main compounds were identified: conhypoprotocetraric acid (1), salazinic acid (2), peristictic acid (3), cryptostictic acid (4), protocetraric acid (5), stictic acid (6), norstictic acid (7), hypoprotocetraric acid (8), 4-O-demethylbarbatic acid (9), (+)-usnic acid (10) and 22 minor compounds were reported. The MS/MS fragmentation patterns of each compound of R. siliquosa complex were determined and proposed.

Effect of Grewia asiatica fruit on glycemic index and phagocytosis tested in healthy human subjects.

The Grewia asiatica (commonly known as Phalsa or Fasla) is a shrub or small tree found in southern Asia. It produces purple to black color fruit when ripe. In folk medicine the edible Grewia asiatica fruit is used in a number of pathological conditions. The current study described the effects of Grewia asiatica fruit on glycemic index (GI) and phagocytosis in healthy non-diabetic human subjects. The results showed that Grewia asiatica fruit has low GI value of 5.34 with modest hypoglycemic activity. Luminol-enhanced chemiluminescence assay was carried out to determine the production of reactive oxygen species (ROS) in the oxidative burst activity of whole blood. ROS production was found to be significantly affected, having the 78.3, 58.6 and 30.8% when the subjects were fed with D-glucose, mixture of D-glucose and Grewia asiatica fruit and Grewia asiatica fruit alone respectively as compared to the control. The aqueous, methanolic and butanolic extracts of Grewia asiatica fruits were found to produce a stimulatory effect on ROS production however; the chloroform, hexane and ethanol-acetate extracted exerted significant inhibitory effect. These results demonstrated that Grewia asiatica fruit has desirable effects on blood glucose metabolism manifested as low glycemic response and modulation of ROS production.

Phytochemical analysis and Enzyme Inhibition Assay of Aerva javanica for Ulcer.

BACKGROUND: Aerva javanica (Burm. f.) Juss. ex Schult. (Amaranthacea) is traditionally used for the treatment of wound healings, cough, diarrhoea, ulcer and hyperglycaemia. The current study was aimed to fractionate and isolate bioactive compounds and ultimately to evaluate their anti-ulcereogenic potential. RESULTS: In order to achieve these aims, the fractionation, purifications and then biological potential determination of the isolated compounds was carried out. For purification purpose, initially extraction of the plant material was done with aqueous MeOH in the order of increasing polarity by using solvent-solvent extraction method. Phytochemical analysis revealed the presence of three compounds, 3-hydroxy-4 methoxybenzaldehyde (1), ursolic acid (2) and (E)-N-(4-hydroxy-3-methoxyphenethyl)-3-(4-hydroxy-3-ethoxyphenyl) acryl amide (3). Inhibition of urease activity of various fractions revealed that ethyl acetate fraction showed significant activity (P <0.05) as compared to other fractions. (E)-N-(4-hydroxy-3-methoxyphenethyl)-3-(4-hydroxy-3-ethoxyphenyl) acryl amide (3) showed marked anti ulcer activity (P <0.05). CONCLUSION: These results suggested the mild potential of A. javanica against ulcer.

Three new cycloartane triterpenoids from Astragalus bicuspis.

Three new cycloartane triterpenoids have been isolated from Astragalus bicUSPIS Fisch. Their structures were elucidated as 23(R),24(S),25( R),26(S)-16 ß/23,23/26,24/25-triepoxy-26-hydroxy-9,19-cyclolanosta-3,6-dione (1), 6 α,23,24,25-tetraol-16 ß-acetoxy-23(R),24(R)-9,19-cyclanosta-3-one (2), and 6 α,23,24,25-tetraol-16 ß-acetoxy-23(R),24(R)-9,19-cyclolanosta-3 ß- O-xyloside (3), based on their spectroscopic analysis. All cycloartane tritepenoids exhibited weak cytotoxicities against 3T3 fibroblast cells as compared to the standard drug cycloheximide. Compounds 3 and 4 were also tested for their antileishmanial potential, and a weak activity was observed against promastigotes of Leishmania major.

Cycloartane triterpenoids from Astragalus bicuspis.

Three new cycloartane glycosides have been isolated from Astragalus bicuspis. They were identified as 6alpha-hydroxy-3-O-beta-xylopyranosyloxy-24,25,26,27-tetranor-9,19-cyclolanosta-16,23-lactone (1), 6alpha-hydroxy-23-methoxy-16beta,23(R)-epoxy-24,25,26,27-tetranor-9,19-cyclolanosta-3-O-beta-xyloside (2), and 23(R),24(S),25(R),26(S)-16beta/23,23/26,24/25-triepoxy-6alpha,26-dihydroxy-9,19-cyclolanosta-3-O-beta-xyloside (3), on the basis of their spectroscopic data. Two known cycloartane derivatives, 4 and 5, were also obtained from this plant. Compounds 2-5 were tested for leishmanicidal activity against Leishmania major promastigotes and for cytotoxicity against 3T3 cancer cells.