Anti-proliferative Activity of Piper trioicum Leaf Essential Oil Based on Phytoconstituent Analysis, Molecular Docking and in silico ADMET Approaches.

BACKGROUND: The essential oils isolated from several medicinal plants have been reported to possess anticancer activities. Both the essential oil and extracts of many Piper species (Piperaceae) possess potential cytotoxic effects against cancer cell lines and are being used in traditional systems of medicine for the treatment of cancer. There is a need to evaluate and validate the anticancer properties of essential oils extracted from other wild species of Piper. OBJECTIVE: The current research was undertaken to determine the chemical composition and investigate the anti-proliferative activity of wild-growing Piper trioicum leaf essential oil. The selected five major constituents were subjected to molecular docking to identify possible modes of binding against serine/threonine-protein kinase (MST3) protein. METHODS: The essential oil of leaf of P. trioicum was extracted by hydrodistillation method, and its chemical composition was evaluated by GC-FID and GC-MS. The anti-proliferative activity of the essential oil was evaluated by the MTT assay against normal (3T3-L1) and various cancer (HCT 116, HT-29, PC-3 and HepG2) cell lines. Molecular docking analysis was performed using the AutoDock 4.2 software. The pharmacokinetic and pharmacodynamic properties of the major constituents were determined using absorption, distribution, metabolization, excretion and toxicity (ADMET) analysis. RESULTS: The GC-MS analysis revealed the identification of 45 constituents with δ-cadinene (19.57%), germacrene-D (8.54%), ß-caryophyllene (6.84%), 1-epi-cubenol (4.83%) and α-pinene (4.52%) being predominant constituents in the leaf essential oil of P. trioicum. The highest cytotoxicity of essential oil was observed against HT-29 cells (IC50 value of 33.14 µg/ml). 1-epi-cubenol and δ-cadinene exhibited low binding energy values of -6.25 and -5.92 kcal/mol, respectively. For prediction of in silico pharmacokinetic and drug-like properties of the major compounds, the ADMET prediction tool was used, the results of which were observed to be within the ideal range. CONCLUSION: The present findings demonstrate that P. trioicum essential oil possesses significant anti-proliferative activity and could be effective against cancer treatment.

Application of a Multilayer Perceptron Artificial Neural Network for the Prediction and Optimization of the Andrographolide Content in Andrographis paniculata.

Andrographolide, the principal secondary metabolite of Andrographis paniculata, displays a wide spectrum of medicinal activities. The content of andrographolide varies significantly in the species collected from different geographical regions. Therefore, this study aims at investigating the role of different abiotic factors and selecting suitable sites for the cultivation of A. paniculata with high andrographolide content using a multilayer perceptron artificial neural network (MLP-ANN) approach. A total of 150 accessions of A. paniculata collected from different regions of Odisha and West Bengal in eastern India showed a variation in andrographolide content in the range of 0.28-5.45% on a dry weight basis. The MLP-ANN was trained using climatic factors and soil nutrients as the input layer and the andrographolide content as the output layer. The best topological ANN architecture, consisting of 14 input neurons, 12 hidden neurons, and 1 output neuron, could predict the andrographolide content with 90% accuracy. The developed ANN model showed good predictive performance with a correlation coefficient (R2) of 0.9716 and a root-mean-square error (RMSE) of 0.18. The global sensitivity analysis revealed nitrogen followed by phosphorus and potassium as the predominant input variables influencing the andrographolide content. The andrographolide content could be increased from 3.38% to 4.90% by optimizing these sensitive factors. The result showed that the ANN approach is reliable for the prediction of suitable sites for the optimum andrographolide yield in A. paniculata.

Physicochemical characteristics of the Lasiococca comberi Haines seeds.

Physicochemical characteristics and fatty acid composition of Lasiococca comberi Haines (Euphorbiaceae), an endangered forest tree species, were determined for the first time. The oil, protein, crude fibre and carbohydrate contents in seeds were 41.5, 13.8, 22.2 and 11.6%, respectively. The refractive index, pH, specific gravity, saponification value, iodine value, peroxide value and p-anisidine value of seed oil were 1.4781, 6.4, 0.9, 178.4 mg KOH/g, 196 g I2/100 g of oil, 5.1 mEq O2/kg and 188.4, respectively. The predominant fatty acids were linolenic acid (65.3%), oleic acid (13.8%), linoleic acid (7.1%) and palmitic acid (5.3%). HPLC analysis revealed the presence of α-tocopherol (13.2 mg/100 g) and γ-tocopherol (6.3 mg/100 g) as the major tocopherols. The results indicated that L. comberi seed oil can be classified as drying oil having possible applications in different industries and as an important dietary source of omega-3 fatty acids.

Chemical composition and antioxidant activities of the essential oil of Hypericum gaitii Haines - an endemic species of Eastern India.

The present study reports the chemical composition and antioxidant activities of the essential oil extracted from the leaves and tender branches of Hypericum gaitii Haines (Hypericaceae) - an endemic plant of Eastern India. On hydrodistillation, the fresh leaves and tender parts of H. gaitii yielded 0.43% (v/w) of pale yellowish essential oil. Gas chromatography mass spectrometry analysis revealed the presence of 40 compounds, which represent 96.9% of the total oil. Monoterpene hydrocarbons (79.3%) predominated followed by sesquiterpene hydrocarbons (12.6%). Of these, α-pinene (69.5%), ß-caryophyllene (10.5%), sabinene (5.6%), myrcene (3.0%) and geranyl acetate (2.0%) were the main constituents. Antioxidant activities of oil were evaluated by three different systems namely 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2-azinobis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) and reducing power assay. Essential oil exhibited moderate antioxidant activities compared to butylated hydroxytoluene (BHT) and ascorbic acid.