MOLECULAR PROPERTIES, BIOACTIVITY SCORES, AND TOXICITY PREDICTIONS OF THE PHYTOCONSTITUENTS PRESENT IN BAUHINIA ACUMINATA

ABSTRACT: To develop the herbal drug with the least side effects, there are superior opportunities to discover the medicinal and other biological properties. Natural products serve as sources of beneficial chemical molecules. For this study, Bauhinia acuminata an important medicinal plant of the Indian subcontinent that belongs to the family Fabaceae was chosen. The plant is well known for its precautionary action in tuberculosis. It has been established to possess some pharmacological activities such as membranes Stabilizing activity1, antibacterial2, anti-nociceptive3, thrombolytic activity4, antioxidant5, anthelmintic6, anti-diarrheal7, Hepato-protective 8. Phytoconstituents present in Bauhinia acuminata obey Lipinski's rule (MiLog P <5) except Kaempferol-3-glucoside indicated their drug-likeness property. Rhoeagenine, 9, 12, 15-octadecatrienoic acid, and 9, 12-octadecadienoic acid are the phytoconstituents showing all types of binding with all types of receptors binding except Kinase inhibitor activity. Rhoeagenine, Alpha humulene, 9, 12, 15-octadecatrienoic acid, 9, 12-octadecadienoic acid, Alpha muurolol, Beta-sitosterol, Kaempferol-3-glucoside are the phytoconstituents that are free from any type of toxicity. The accurate prediction scores can be used as monographs by researchers and scientists for the development of potential Semisynthetic and synthetic drugs for multifarious usage.

Biosynthesis of New Epoxy Fatty Acids from C18 Polyunsaturated Fatty Acids by Linoleate 9-Lipoxygenase from Sphingopyxis macrogoltabida

Epoxy fatty acids (EFAs), which exist in the human body, are signaling molecules that maintain homeostasis. They are involved in anti-inflammation and are precursors of dihydroxy fatty acids. EFAs derived from the C20 polyunsaturated fatty acid (PUFA) arachidonic acid by lipoxygenases, such as 5,6-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid and 8,9-epoxy-5Z,10E,12E,14Z-eicosatetraenoic acid, are found in humans and mice, respectively. However, EFAs derived from C18 PUFAs by lipoxygenases have not been identified to date. In this study, the putative lipoxygenase gene of Spingopyxis macrogoltabida was cloned and expressed in Escherichia coli. The activity and catalytic efficiency (k/K) of the recombinant enzyme were the highest for linoleic acid among the C18 PUFAs, including also α-linolenic acid and γ-linolenic acid. The product obtained from the conversion of linoleic acid by the putative lipoxygenase was identified as 9-hydroxy-10E,12Z-octadecadienoic acid (9-HODE) by high-performance liquid chromatography using 9-HODE and 13-hydroxy-9Z,11E-octadecadienoic acid (13-HODE) standards. These results indicate that the enzyme is a linoleate 9-lipoxygenase. The enzyme converted linoleic acid, α-linolenic acid, and γ-linolenic acid into 9-HODE, 13-hydroxy-9Z,11E,15Z-octadecatrienoic acid, and 9-hydroxy-6Z,10E,12Z-octadecatrienoic acid, respectively. Moreover, the enzyme also converted the three C18 PUFAs into 9,10-epoxy-11E,13E-octadecadienoic acid, 12,13-epoxy-8E,10E,15Z-octadecatrienoic acid, and 9,10-epoxy-6Z,11E,13E-octadecatrienoic acid, respectively, which were identified as new EFAs by liquid chromatography-mass spectrometry/mass spectrometry. To our knowledge, this is the first report on the biosynthesis of EFAs from C18 PUFAs via a lipoxygenase.

Characteristic of the chemical composition of Artemisia pontica L.

The aim of this work is to determine the qualitative and quantitative characteristics of biologically active compounds of Artemisia pontica L. Definition prospects of medicinal herbal raw materials in the treatment of diseases. Materials and methods. Research material (Artemisia pontica L. herb) was collected in August 2019 in the Zaporizhzhia region, Ukraine. The tincture was obtained by maceration. So, the tincture was being extracted with methyl alcohol at room temperature for 10 days. The tincture was extracted with methyl alcohol at room temperature for 10 days according to the method of preparing tinctures. The study of the chemical composition of tincture of Artemisia pontica L. was carried out using gas chromatograph Agilent 7890B GC System (Agilent, Santa Clara, CA, USA) with mass spectrometric detector Agilent 5977 BGC/MSD (Agilent, Santa Clara, CA, USA) and chromatographic column DB-5ms (30 m × 250 mkm × 0.25 mkm). Results. 26 compounds were identified by analysis. Compounds such as n-hexadecanoic acid (16.71 %), 9,12,15-(Z,Z,Z)-octadecatrienoic acid (13.29 %), 2-(4a,8-dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)-propionic acid (8.80 %), 8-nitro-(1H)quinolin-4-ol-2-one (6.45 %) and neophytadiene (4.66 %) prevail in tincture. A literature review showed that n-hexadecanoic acid stimulates anti-inflammatory processes in human immune cells through TLR4 receptors, it has antitumor and antidiabetic activity and it also has anti-inflammatory effects. Derivatives of 9,12,15-(Z,Z,Z)-octadecatrienoic acid are used in diabetes therapy. 2-(4a,8-Dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)-propionic acid is an immunosuppressant and probably improves tissue insulin sensitivity. In addition, it is necessary to underline the presence of neophytadiene that has an anti-inflammatory effect. The presence of β-phellandrene provides insecticidal and eucalyptol anti-inflammatory effects. Conclusions. Considering the individual actions of the individual components, Artemisia pontica L. herb can be recommended for further research on its anti-inflammatory, antidiabetic, and antitumor effects.

A STRUCTURE BASED MOLECULAR DOCKING OF Acacia catechu AGAINSTCONTRACTILE PROTEIN Plasmodium falciparum – A MALARIAL DISEASE

The bioactive compounds of Acacia catechu using Gas Chromatography Mass Spectroscopy and the inhibitory activity against contractile protein Plasmodium falciparum against protozoan disease were studied. This research mainly focuses on finding of novel drug screening against malarial enzyme. The compounds of Acacia catechu are screened using Lipinski rule of five with ADMET properties in which the character as well as behaviour of the drug compound is known. The compounds were checked for its dosage level in human and rat as well as distribution properties in blood brain barrier and central neuro system. The compounds 9,12,15- Octadecatrienoic acid has higher affinity with -7.95 Kcal/mol followed by Pthalic acid, butyl 2- pentyl ester -7.35 Kcal/mol and Furo[2,3-d] Pyrimidine-4,6 [5H,7H]-dion -6.24 Kcal/mol were docked using Autodock software. the compound 9,12,15- Octadecatrienoic acid, Pthalic acid butyl 2- pentyl ester, Furo[2,3-d] Pyrimidine-4,6 [5H,7H]-dion has higher affinity such as -7.95 Kcal/mol , -7.35 Kcal/mol and -6.24 Kcal/mol respectively. Thus this research proves that the drug compounds of Acacia catechu have novel therapeutic drug activity against virulent enzymes.

Nutraceutical Potential and Antipsychotic Activity of Local Dry Fruit Waste – Juglans regia

Aim: To identify the biologically active components in shells of Juglans regia and study its nutraceutical potential and antipsychotic activity for effective waste management. Study Design: Biochemical and in vivo analyses of plant extract using established protocols. Place and Duration of Study: Sample extraction at Department of Food Science and technology, School of Biotechnology and Bioinformatics, DY Patil deemed to be University, Navi Mumbai, India; sample components identification at Sophisticated Analytical Instrument facility (SAIF), Indian Institute of Technology (IIT), Mumbai, India; and in vivo studies for antipsychotic activity using Caenorhabditis elegans at Department of Life Science and Biochemistry, St. Xavier’s College, Mumbai, India between November 2018 and May 2019. Methodology: The shells of Juglans regia were milled and the extract was prepared using Soxhlet extraction at 60oC using methanol as solvent. The GCMS analysis of the extract was carried out using a GC JEOL – The Accu TOF. Antipsychotic activity was studied using pharyngeal pumping assay in Caenorhabditis elegans. Results: GC-MS analysis of methanolic extract of shells of Juglans regia revealed the presence of Tridecanoic acid, Acetoxyacetic acid, nonyl ester, 2-hexenal, 2-ethyl, Eicosanoic acid, phenylmethyl ester, Undecane, Benzeneacetic acid decyl ester, (1-pentyl-allyoxymethoxy-methyl)-benzene), 9,12-octadecadienoic acid(Z,Z), phenylmethyl ester, Benzyl oxytridecanoic acid, 6,9,12- octadecatrienoic acid, phenylmethyl ester (Z,Z), 9- octadecanoic acid (Z), phenylmethyl ester, 9,12,15- octadecatrienoic acid, Z [(trimethyl (sil)oxy, 1 – trimethyl (sily)oxy] ethyl ester (Z,Z,Z). Furthermore, behavioural assay done using Caenorhabditis elegans as a model organism showed that the sample exerted antipsychotic activity at lowest concentration. Conclusion: The shells of Juglans regia being a natural source, can be used as an alternative to the synthetic antipsychotic drugs that have side effects. Our current work suggests that the walnut shells that end up into trash bins are an excellent source of effective natural biologically active compounds.