Identification of novel AKT1 inhibitors from Sapria himalayana bioactive compounds using structure-based virtual screening and molecular dynamics simulations.

Through the experimental and computational analyses, the present study sought to elucidate the chemical composition and anticancer potential of Sapria himalayana plant extract (SHPE). An in vitro analysis of the plant extract was carried out to determine the anticancer potential. Further, network pharmacology, molecular docking, and molecular dynamic simulation were employed to evaluate the potential phytochemical compounds for cervical cancer (CC) drug formulations. The SHPE exhibited anti-cancerous potential through inhibition properties against cancer cell lines. The LC-MS profiling showed the presence of 14 compounds in SHPE. Using network pharmacology analysis, AKT1 (AKT serine/threonine kinase 1) is identified as the possible potential target, and EGFR (Epidermal Growth Factor Receptor) is identified as the possible key signal pathway. The major targets were determined to be AKT1, EGFR by topological analysis and molecular docking. An in silico interaction of phytoconstituents employing molecular docking demonstrated a high binding inclination of ergoloid mesylate and Ergosta-5,7,9(11),22-tetraen-3-ol, (3.beta.,22E)- with binding affinities of -15.5 kcal/mol, and -11.3 kcal/mol respectively. Further, MD simulation and PCA analyses showed that the phytochemicals possessed significant binding efficacy with CC protein. These results point the way for more investigation into SHPE compound's potential as CC treatment.

Ethnobotanical study of medicinal plants used by the indigenous community of the western region of Mizoram, India.

BACKGROUND: Plants have long been utilized as traditional medicines by the inhabitants. However, until recently, the traditional knowledge had not been extensively documented from the hilly state of Mizoram, India. The present study was designed to perform a quantitative analysis of ethnomedicinal plants used by Mizo tribes using quantitative ethnobotanical indices. The study attempts to find new ethnomedicinal plant species that could be a source for the discovery of new drug formulations. METHODS: The information was obtained through extensive and semi-structured interviews. Quantitative indices such as informant consensus factor (ICF), use value (UV), fidelity level (FL), relative frequency of citation (RFC), and relative importance index (RI) were used to quantify the advantages, significance, and coverage of ethnomedicine. All the collected data were analyzed using the ethnobotanyR package in R. RESULTS: A total of 124 ethnomedicinal plant species, distributed in 112 genera under 60 families, were documented from 206 informants. Herbs (49.19%) were the most dominant growth form, and leaves (49.19%) were the most common plant parts used for the preparation of herbal medicine while decoction (61.21%) was the most popular formulation. Asteraceae (11) were the most common families among the documented species. Digestive disease, burns, cuts, and wounds had the highest ICF value (0.94), and Lepionurus sylvestris had the highest FL (91%). Oroxylum indicum (6.25) was the most commonly utilized ethnomedicinal plant based on UV, RI had the highest value in Blumea lanceolaria (1.12), and O. indicum (0.29) had the highest RFC value. According to the findings, the traditional medicinal plant treatment is still widely used in the research area. CONCLUSION: Documentation of new ethnomedicinal species and their therapeutic usage will encourage further phytochemical and pharmacological research, potentially leading to the discovery of new drug formulations.

GC-MS and molecular docking analyses of phytochemicals from the underutilized plant, Parkia timoriana revealed candidate anti-cancerous and anti-inflammatory agents.

Plants are excellent sources of functionally bioactive compounds and essential nutrients. The phytochemical constituents have enormous potential in treating both plant and human diseases. Parkia timoriana (Yongchak/Zawngtah), one of the most important underutilized plants popularly consumed in Manipur and Mizoram states of Northeastern region of India, is known for its ethnobotanical and ethnomedicinal values. A significant DPPH (2,2-diphenyl-1-picrylhydrazyl), ABTS (2,2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid)), and Phosphomolybdate scavenging activity corresponding to high antioxidant potentials was shown by the extracts from different edible parts of P. timoriana. P. timoriana extract showed significant antibacterial potential against Bacillus pumilus, Bacillus subtillis, Escherichia coli and Pseudomonas aeruginosa. Fourier transform infrared spectroscopy and gas chromatography-mass spectrometry (GC-MS) analyses of the extracts revealed the functional groups and bioactive compounds present in different edible parts of the plant. Characteristic peaks of phenols, carboxylic acids, alkenes, glycogen, alkyl halides, halogen, aliphatic amines, primary and secondary amines, esters, ether, aromatics, lipids, triglycerides, nitro compounds that had antimicrobial, anti-cancer and anti-inflammatory properties etc. were observed. The GC-MS analysis also revealed the occurrence of 49 bioactive compounds that are known to possess a variety of pharmacological activities. Subsequently, in silico molecular docking studies of the identified bioactive compounds predicted potential anticancer and anti-inflammatory properties. To the best of our knowledge, this is the first-hand report on the bioactive compounds of edible parts of P. timoriana extracts showing antioxidant, antimicrobial and pharmacological significance. This study can lead to the production of new herbal medicines for various diseases employing P. timoriana and perhaps leading to the creation of new medications.

Traditionally used edible Solanaceae plants of Mizoram, India have high antioxidant and antimicrobial potential for effective phytopharmaceutical and nutraceutical formulations.

ETHNOPHARMACOLOGICAL RELEVANCE: Solanaceae plants have been used as traditional medicines in Mizoram, India. This warrants the presence of therapeutic compounds and various bioactive phytochemicals in these plants, and characterizing their structures could lead to a possible focus for drug development. AIM OF THE STUDY: Solanaceae plants are incredible sources of proteins and minerals; some even have high medicinal values which has been recognized traditionally. The present study was designed to explore and document the ethnobotany, phytochemical and mineral nutrient composition, antimicrobial properties, antioxidant potential and to identify functional groups from edible species of Solanaceae from Mizoram, India. MATERIALS AND METHODS: Field surveys and samples collection was conducted from Aizawl District, Mizoram, India. All the studied samples were extracted using Soxhlet apparatus for the analysis of bioactive compounds. The total phenol, total flavonoid and total anthocyanin contents were determined using standard methods. The antioxidant activities were measured using DPPH free radical scavenging, APX, CAT and SOD activities. The proximate analyses and mineral contents were determined by standard methods. The antibacterial potential was determined using the agar well diffusion method, and the functional groups were analysed using FTIR. All the results were reported as the mean ± standard deviation. The linear regression coefficient (R2) for total flavonoid and phenolic content with antioxidant activity was analysed using Graph Pad Prism Version 5. P-value < 0.05 was considered significant. RESULTS: The phytochemical screenings showed the presence of alkaloids, tannins, flavonoids, terpenoids and saponins in all the samples. The highest total phenolic content was found in Solanum anguivi Lam. (29.51 mg GAE/g), and Capsicum annuum L. contained the highest total flavonoids (35.15 ± 0.03 mg/g). Proteins and carbohydrates contents were found to be the highest in Solanum melongena L. (28.49 mg/g) and Physalis angulata L. (35.64 mg/g) respectively. Elemental analysis showed the presence of Calcium (Ca), Copper (Cu), Iron (Fe), Manganese (Mn), Zinc (Zn), Potassium (K), Magnesium (Mg) and Sodium (Na) in high proportion in all the studied samples. All the plant extracts showed effective antibacterial activities against Bacillus subtilis, Escherichia coli and Pseudomonas aeruginosa. The Fourier Transformed Infra-Red Spectroscopy (FTIR) spectra revealed multiple functional groups in these plants species which could be used to identify bioactive compounds that can be subsequently utilized as herbal remedies for various ailments. CONCLUSION: Our findings suggest that a considerable amount of nutrients, biologically active and therapeutic compounds are present in the studied samples and these plants could be potential sources for new phyto-pharmaceutical and nutraceutical preparations.