Nowadays computation or computational aspects are present almost in everything we do. Over the last couple of decades, the advancement in computer science and their applications in our everyday life has simply been phenomenal, and has impacted positively on how we carry out research. Chemistry has already embraced computation and various mathematical modelling to solve various research questions and to develop new methods, which have finally led to the establishment of a recognised branch in Chemistry, known as Computational Chemistry.

Nowadays computation or computational aspects are present almost in everything we do. Over the last couple of decades, the advancement in computer science and their applications in our everyday life has simply been phenomenal, and has impacted positively on how we carry out research. Chemistry has already embraced computation and various mathematical modelling to solve various research questions and to develop new methods, which have finally led to the establishment of a recognised branch in Chemistry, known as Computational Chemistry.

Basil belonging to the Lamiaceae family, is one of the most important aromatic and medicinal plants, and is widely cultivated in many countries. Areal parts, especially leaves of sweet basil are widely used to enhance the flavour of food stuffs such as salads, pasta, tomato products, vegetables, pizza, meat, soups, marine foods, confectioneries and other products. In this report, the yield and chemical components of essential oils of two species of basil (Ocimum ciliatum and Ocimum basilicum) grown in southwestern of Iran (Chaharmahal and Bakhtiary Province) were investigated. The water-distilled oils were analyzed by means of a GC-MS apparatus. The oil yields obtained from the aerial parts of Ocimum basilicum were found to be 0.285 mL/100 g and 0.71 mL/100 g when using the dry plant materials, respectively. The major constituents of the essential oil from the aerial parts of O. basilicum were methyl chavicol or estragol (49.7%), linalool (10.7%), a-cadinol (5.9%), (Z)-ß-farnesene (3.8%) and 1,8-cineole (3.5%). The main constituents of the essential oil from the aerial parts of O. ciliatum were methyl chavicol (38.1%), (E)-citral (14.6%), (Z)-citral (11.5%), (E)- caryophyllene (6.4%) and cis-a-bisabolene (4.0%). A simple comparison of our results with the previous reports suggests that differences in the essential oil compositions and oil yields of the studied plants could be mainly attributed to genetic diversity in two Iranian species of basil.

In this study, the essential oils obtained by hydrodistillation of the seeds of Vitex pseudo-negundo (Verbenaceae), growing wild in Sabzevar, Khorasan Razavi Province (Iran), were analyzed by GC and GC/MS. The mean yield of total volatile oils was 0.8% (w/w). Thirty seven compounds representing 92.4% of the seed oil were identified. The main components of the oil were hexadecanoic acid (8.0%), elemol (7.0%) and a-bisabolol (6.1%). The oil was rich in sesquiterpene hydrocarbons (51.2%). The total flavonoids of different extracts of the plant, were found the range 56-195 mg/g, with the maximum amount being in the methanol extract. In addition, the antioxidant activities of the extracts were measured by radical scavenging activity of antioxidants against the free radical 2,2-diphenyl-1-picryl hydrazyl (DPPH). It was found that theantioxidant activities of the extracts of Vitex pseudo-negundo seed are higher than those of the standard synthetic antioxidants, BHT, ascorbic acid and gallic acid.

The hexane extract from the aerial parts of Alchemilla sericata Reichenb. which was collected from Khalkhal-Asalem road, Ardabil Province, northwestern Iran, was obtained using a commercially available Soxhlet apparatus. The fatty acids were derived to methyl esters and determined through gas chromatography/flame ionization detector (GC/FID) and gas chromatography/mass spectrometry (GC/MS) systems. The extract was characterized by high amounts of saturated fatty acids (SFA) (66.0%) along with lower quantities of some other terpenoid compounds. Accordingly, the main components of the hexane extract were found to be hexadecanoic acid (41.4%), 9,12-octadecadienoic acid (21.0%), octadecanoic acid (18.0%) and dioctylphthalate (7.7%), respectively. The hexane extract from A. sericata was also detected as a rich source of an important source of palmitic acid compound. In addition, its antioxidant activity was evaluated by the 1,1-diphenyl-2-picrylhydrazyl (DPPH) assay. The results indicate that extracts from the aerial parts of A. sericata possess considerable antioxidant activity. The highest radical scavenging activity was detected in this plant oil (IC50=185 µg/mL). The antimicrobial activity of the hexane extract sample were determined against seven Gram-positive and Gram-negative bacteria (Bacillus subtilis, Enterococcus faecalis, Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Pseudomonas aeruginosa and Klebsiella pneumoniae), as well as three fungi (Candida albicans, Saccharomyces cerevisiae and Aspergillus niger). The bioassays used showed that the hexane extract exhibited a moderate antimicrobial activity. This study revealed that the extracts from the aerial parts of this plant are potential sources of fatty acid components, as well as effective natural antioxidants.

Basil belonging to the Lamiaceae family, is one of the most important aromatic and medicinal plants, and is widely cultivated in many countries. Areal parts, especially leaves of sweet basil are widely used to enhance the flavour of food stuffs such as salads, pasta, tomato products, vegetables, pizza, meat, soups, marine foods, confectioneries and other products. In this report, the yield and chemical components of essential oils of two species of basil (Ocimum ciliatum and Ocimum basilicum) grown in southwestern of Iran (Chaharmahal and Bakhtiary Province) were investigated. The water-distilled oils were analyzed by means of a GC-MS apparatus. The oil yields obtained from the aerial parts of Ocimum basilicum were found to be 0.285 mL/100 g and 0.71 mL/100 g when using the dry plant materials, respectively. The major constituents of the essential oil from the aerial parts of O. basilicum were methyl chavicol or estragol (49.7%), linalool (10.7%), a-cadinol (5.9%), (Z)-ß-farnesene (3.8%) and 1,8-cineole (3.5%). The main constituents of the essential oil from the aerial parts of O. ciliatum were methyl chavicol (38.1%), (E)-citral (14.6%), (Z)-citral (11.5%), (E)- caryophyllene (6.4%) and cis-a-bisabolene (4.0%). A simple comparison of our results with the previous reports suggests that differences in the essential oil compositions and oil yields of the studied plants could be mainly attributed to genetic diversity in two Iranian species of basil.

Thymus kotchyanus L. is an aromatic plant belonging to Lamiaceae family and has promising traditional uses to treat some rural disorders. This species like other wild species of thyme is an aromatic plant and has been extensively used as an antiinflammatory, expectorant, spasmolitic, sedative, antibacterial, antifungal, antioxidant and anti-infection agent. The present work concerned with ethnopharmacology as well as the influence of extraction methods on total phenolic contents (TPC), total flavonoids contents (TFC) and antioxidant activity of of Thymus kotchyanus L. extract in Semnan Province, Iran. In this regard, the aerial parts of plant were collected in the blooming period from Tash Mountain (2120 msl) in September 2015. Then, ethanol extracts of the plant were obtained by maceration and ultrasound-assisted methods. In addition, TPC and TFC were determined through the standard spectrophotometric methods using the Folin-Ciocalteu and AlCl3 approaches, respectively. The antioxidant capacity was evaluated in vitro by the methods basing on 1,1-diphenyl-2-picryl hydrazyl radical scavenging (DPPH), total antioxidant capacity (TAC) and reducing power (RP) assays. The ultrasonic extract of plant was found to have higher amounts of TFC (81.17±1.07 mgQUE/g) and TPC contents (103.14±2.5 mgGAE/g) accounting for its high potential antioxidant activity (IC50=14.12±0.1 mg/mL) especially using the DPPH method. There was a strong positive correlation between influence of extraction methods on TPC, TFC and antioxidant activity of plant indicating that T. kotchyanus posess remarkable antioxidant activity and can be used potentially as a good source of natural antioxidant activities.

Sixteen accessions belonging to six species of Ocimum from Uttar Pradesh (12), Andhra Predesh (3) and Marashtra (1) states of India were screened for ursolic acid and higher oil yields. A considerable amount of genetic variability in morphometric traits was recorded in all accessions. It was realized that both the estimate of heritability broad sense in percent (^h² %) and the corresponding genetic advance (GA) were high for oil yield (98.80 and 120.35) and herb yield/plant (93.52 and 89.27). However, high genetic heritability and moderate genetic advance expressed by days to flower 50% (95.13 and 49.07) followed by plant height (93.54 and 52.17) and ursolic acid yield (99.99 and 78.14), respectively. The ursolic acid expressed ^h² % and low GA (99.99 and 0.362) followed by oil content, leaf/stem ratio and ursolic acid content (99.99, 0.362). Correlation coefficients among the ten traits indicated that leaf/stem ratio was positively highly and significantly correlated with oil content (0.743**, 0.710**) and oil yield (0.700**, 0.676**). Leaf/stem ratio was also positively and significantly correlated with ursolic acid yield (0.551*, 0.536*). The herb yield was highly positive and significantly correlated with oil yield (0.790**, 0.772**). The oil content also had a high and significant correlation with oil yield (0.877**, 0.867**). In addition, similar to the aforementioned correlations, the ursolic acid was significantly and positively correlated with ursolic acid yield (0.966**, 0.965**) at both genotypic and phenotypic level. The path coefficient revealed that the highest direct contribution to ursolic acid was made by ursolic acid content (0.904) and herb yield (0.264). The oil content had the maximum positive indirect effect (0.471) to the ursolic acid content. The residual effect value was found to be 0.0248. Ocimum accessions CIM Ayu followed by Sel-1, CIM Jyoti, CIM Snigdha and CIM Shurabhi may be exploited for commercial cultivation.

The present study reports the general procedure for the preparation of biodiesel from Reseda luteola L. seeds oil using normal hexane as an organic solvent. The hexane extract was obtained by Soxhlet apparatus and subjected to transesterification method to prepare simple esters. The chemical composition of the prepared biodiesel was determined by using GC and GC/MS instruments. Thirty-two components representing 89.8% of the extracted oil of R. luteola were identified, among them, 9,12-octadecadienoic acid methyl ester (23.8%), 9-octadecenoic acid methyl ester (12.2%), hexadecanoic acid methyl ester (9.9%) and n-decane (6.1%) were the prevailing compounds. The organic extract of seeds from R. luteola detected as an important source of unsaturated fatty acid ester compounds.

Indian folkloric and traditional medicinal systems are abundantly using medicinal plants or their decoctions for the treatment of various ailments. However, this traditional knowledge is on the verge of extinction, and there is an urgent necessity to conserve this oral traditional knowledge mainly by proper documentation and scientific authentication. The present ethnobotanical study was carried out among the inhabitants in the rural areas of Nainamalai, Namakkal District, in order to document the folkloric medicinal knowledge and the potential uses against various diseases. The survey was conducted among the villagers during the period of August 2015-February 2016 in the rural, foothill settlement areas of Nainamalai, Namakkal District. Direct observation and oral communications with villagers in this foothill region were adopted to collect valid information regarding the herbal formulations used to treat various ailments. This study enumerates a list of 245 plant species from 78 angiosperm families with various therapeutic potentials. The scientific, family and vernacular names of these plants, along with the parts used and their application modes are also enumerated in this communication. Plants are believed to be potent therapeutic agents from immemorial time and knowledge about their use is strictly conserved among inhabitants through generations without any recorded data. Therefore, it is an urgent need to document for scientific validation and come up with new potent drug compounds for the treatment of various diseases.

Currently, synthetic preservatives are added to foods to increase their microbiological safety, but the demand for foods free of these agents is on the rise. Butia odorata Barb. Rodr. is a tree native to southern South America, with fruits rich in bioactive compounds. In this investigation, hexane (BHE) and methanol (BME) extracts of B. odorata fruit were evaluated for their antibacterial activity against three Gram-positive (Listeria monocytogenes, Staphylococcus aureus, and Bacillus cereus) and three Gram-negative bacteria (Salmonella Typhimurium, Escherichia coli O157:H7, and Pseudomonas aeruginosa) by the agar diffusion method. Antibacterial activity of both B. odorata extracts was confirmed, with BHE showing inhibition zones significantly higher than BME, and with higher activity against Gram-negative bacteria. E. coli O157:H7 was the most sensitive microorganism, being inhibited at a minimum bactericidal concentration (MBC) of 3 mg.mL-1. Of the Gram-positive bacteria, S. aureus was the most susceptible (MBC 11 mg.mL-1). ?-Sitosterol was the major compound, constituting 22% of the total composition.

Nowadays computation or computational aspects are present almost in everything we do. Over the last couple of decades, the advancement in computer science and their applications in our everyday life has simply been phenomenal, and has impacted positively on how we carry out research. Chemistry has already embraced computation and various mathematical modelling to solve various research questions and to develop new methods, which have finally led to the establishment of a recognised branch in Chemistry, known as Computational Chemistry.

Basil belonging to the Lamiaceae family, is one of the most important aromatic and medicinal plants, and is widely cultivated in many countries. Areal parts, especially leaves of sweet basil are widely used to enhance the flavour of food stuffs such as salads, pasta, tomato products, vegetables, pizza, meat, soups, marine foods, confectioneries and other products. In this report, the yield and chemical components of essential oils of two species of basil (Ocimum ciliatum and Ocimum basilicum) grown in southwestern of Iran (Chaharmahal and Bakhtiary Province) were investigated. The water-distilled oils were analyzed by means of a GC-MS apparatus. The oil yields obtained from the aerial parts of Ocimum basilicum were found to be 0.285 mL/100 g and 0.71 mL/100 g when using the dry plant materials, respectively. The major constituents of the essential oil from the aerial parts of O. basilicum were methyl chavicol or estragol (49.7%), linalool (10.7%), a-cadinol (5.9%), (Z)-ß-farnesene (3.8%) and 1,8-cineole (3.5%). The main constituents of the essential oil from the aerial parts of O. ciliatum were methyl chavicol (38.1%), (E)-citral (14.6%), (Z)-citral (11.5%), (E)- caryophyllene (6.4%) and cis-a-bisabolene (4.0%). A simple comparison of our results with the previous reports suggests that differences in the essential oil compositions and oil yields of the studied plants could be mainly attributed to genetic diversity in two Iranian species of basil.

To date, numerous studies have demonstrated beneficial properties of essential oils in the prevention and treatment of a variety of diseases. The current report evaluated, in vitro, the antibacterial activity of essential oil from the flowers of Hertia cheirifolia L. This oil was obtained by hydrodistillation using a Clevenger apparatus. The antibacterial activity of the water-distilled essential oil of H. cheirifolia L. was evaluated against Gram positive microorganisms, namely Staphylococcus aureus ATCC 6538, Bacillus subtilis ATCC 6633, Bacillus licheniformis and Gram negative bacterial strains, namely Escherichia coli ATCC 8739, Pseudomonas aeruginosa ATCC 9027, Salmonella enteric IPC 8039 and Salmonella typhimirium using the microdilution method in sterile 96- well microplates. The numerical values of minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) were also determined. Regarding the obtained results, the highest antibacterial activities of essential oils were found against Staphylococcus aureus ATCC 6538 and Bacillus licheniformis both having an identical MIC value of 0.078 mg/mL. Our study showed that the use of the essential oil of H. cheirifolia flowers could be considered as a natural source to inhibit the growth of tested pathogenic bacteria.

The hexane extract from the aerial parts of Alchemilla sericata Reichenb. which was collected from Khalkhal-Asalem road, Ardabil Province, northwestern Iran, was obtained using a commercially available Soxhlet apparatus. The fatty acids were derived to methyl esters and determined through gas chromatography/flame ionization detector (GC/FID) and gas chromatography/mass spectrometry (GC/MS) systems. The extract was characterized by high amounts of saturated fatty acids (SFA) (66.0%) along with lower quantities of some other terpenoid compounds. Accordingly, the main components of the hexane extract were found to be hexadecanoic acid (41.4%), 9,12-octadecadienoic acid (21.0%), octadecanoic acid (18.0%) and dioctylphthalate (7.7%), respectively. The hexane extract from A. sericata was also detected as a rich source of an important source of palmitic acid compound. In addition, its antioxidant activity was evaluated by the 1,1-diphenyl-2-picrylhydrazyl (DPPH) assay. The results indicate that extracts from the aerial parts of A. sericata possess considerable antioxidant activity. The highest radical scavenging activity was detected in this plant oil (IC50=185 µg/mL). The antimicrobial activity of the hexane extract sample were determined against seven Gram-positive and Gram-negative bacteria (Bacillus subtilis, Enterococcus faecalis, Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Pseudomonas aeruginosa and Klebsiella pneumoniae), as well as three fungi (Candida albicans, Saccharomyces cerevisiae and Aspergillus niger). The bioassays used showed that the hexane extract exhibited a moderate antimicrobial activity. This study revealed that the extracts from the aerial parts of this plant are potential sources of fatty acid components, as well as effective natural antioxidants.

In this report, essential oils from the rhizome, stem and leaf of Etlingera brevilabrum were isolated using a Clevenger-type apparatus and subsequently characterized using a comprehensive two-dimensional gas chromatography (GC×GC/TOFMS) approach. Regarding the spectral assignments, 77 constituents were totally identified. The rhizome oil contained oxygenated monoterpenes (26.4%) and monoterpene hydrocarbons (25.9%), while the total percentages of these groups in the stem oil were found to be 27.5% and 25.2%, respectively. The leaf oil dominated by monoterpene hydrocarbons (32.4%) and oxygenated monoterpenes (27.3%). The major characterized compounds for the rhizome oil were 1,8-cineole (10.8%) and ß-phellandrene (8.8%). The stem oil was mainly composed of 1,8-cineole (12.0%) and ß-pinene (8.5%). However, monoterpene hydrocarbons involving ß-pinene and a-pinene (8.7% and 5.5%) were identified as the main components in the leaf oil profile.

Centaurea asutro-anatolica Hub.-Mor. and C. kizildaghensis Uzunh., E. Dogan & H. Duman, two indigenous perennial herbs from the Turkish flora, belong to the medicinally important genus Centaurea L. (fam: Asteraceae), which comprises ca. 600 species worldwide. While various Centaurea species are well-known for producing alkaloids, flavonoids, lignans and terpenoids, there is no report on any thorough phytochemical work on any of these two species available to date. In continuation of our phytochemical and bioactivity studies on the Turkish Centaurea species, four flavonoids apigenin (1), apigenin 7,4’-dimethyl ether (2), genkwanin (3) and quercetin (4) were isolated from the methanol extracts of the aerial parts of C. austro-anatolica and C. kizildaghensis, for the very first time. The structures of the flavonoids were elucidated conclusively by spectroscopic means, i.e., UV, MS and 1D and 2D NMR data analyses. The distribution of these flavonoids (1-4) within the genus Centaurea and their possible chemotaxonomic implications within the genus Centaurea or the family Asteraceae have been discussed.