Dev, K. | bioRxiv Science

bioRxiv2020

In silico and In vitro evaluation of the anti-inflammatory and antioxidant potential of Cymbopogon citratus from North-western Himalayas

Cymbopogon citratus which is an aromatic perennial herb belonging to family Gramineae is known for its application in food and healthcare industry. The present study attempts to evaluate the potential of essential oil from Cymbopogon citratus (CEO) as an anti-inflammatory and antioxidant agent. CEO showed significant DPPH radical scavenging activity (IC50 - 91.0 ± 9.25 µg/ml), as compared to Ascorbic acid (IC50-33.38 ± 2.29 µg/ml). CEO also exhibited significant in-vitro anti-inflammatory activity with IC50 - 397.11± 1.45µg/ml) as compared to diclofenac sodium (IC50 - 682.98 ± 7.47 µg/ml). Chemical constituents of the oil was determined using Gas Chromatography/Mass Spectroscopy, showed that 8-methyl-3,7-Nonadien-2-one (E), α-Pinene, limonene, citral, limonene oxide and Epoxy-α-terpenyl acetate were the major constituents. The in silico molecular docking study showed phytocompounds of CEO (Caryophyllene oxide and β-caryophyllene) have considerable binding potential with 1HD2 and 5IKQ receptors. PASS prediction of these phytocompounds also confirmed strong anti-inflammatory activity of C. citratus. The ADMET analysis also showed that these phytocompounds are safer to replace the synthetic drugs with side effects. This work establishes the anti inflammatory potential of CEO as an alternative to existing therapeutic approach to treatment of inflammation and also natural source of antioxidant compounds.Competing Interest StatementThe authors have declared no competing interest.View Full Text

pharmacology and toxicology↗

bioRxiv2020

Molecular Docking studies of Phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: In silico approach to enhance the bio-availability of antibiotics

Rheum emodi Wall. (Himalayan rhubarb) has been used to cure many human diseases. Literature survey demonstrated that it has many pharmacological activities such as antioxidant, antimicrobial, antiviral, anticancer and wound healing. The present study was aimed to understand if major phytocompounds of Rheum emodi could bind proteins responsible for antibiotic resistance in bacterial and fungal pathogens and enhance the potency of antibiotics. The major phytocompounds of R. emodi (emodin, rhein-13c6 and chrysophenodimethy ether) were retrieved from Pubchem and target proteins were retrieved from RCSB protein data bank. The docking study was performed with Hex 8.0.0 software and molinspiration, swiss ADME servers were used for determination of Lipinski rule of 5, drug-likeness prediction respectively, whereas, admetSAR and Protox-II tools were used for toxicity prediction. Among all the selected phytocompounds, emodin showed the best binding energy of -235.82 Kcal mol-1 and -245 Kcal mol-1 with cytochrome P450 14 alpha-sterol demethylase (PDB ID: 1EA1) and N-myristoyl transferase (PDB ID: 1IYL) receptors, respectively, which is more than that of fluconazole (-224.12 kcalmol-1 and -161.14 kcal mol-1). Similarly, with Penicillin binding protein 3 (PDB ID: 3VSL) receptor, emodin and Chrysophanol dimethyl ether showed highest binding energy of - 216.68 Kcal mol-1 and -215.58 kcal mol-1 which is comparable to erythromycin (-263.63 kcal mol-1), chloramphanicol (-217.34 kcal mol-1) and tetracycline (-263.63 kcal mol-1). All the selected phytocompounds also fulfill Lipinski rule, non-carcinogenic and non-cytotoxic in nature. These compounds also showed high LD50 value showing non-toxicity of these phytocompounds. Graphical abstract O_FIG O_LINKSMALLFIG WIDTH=200 HEIGHT=99 SRC="FIGDIR/small/086835v1_ufig1.gif" ALT="Figure 1"> View larger version (34K): org.highwire.dtl.DTLVardef@384d63org.highwire.dtl.DTLVardef@60d824org.highwire.dtl.DTLVardef@e23adorg.highwire.dtl.DTLVardef@485efe_HPS_FORMAT_FIGEXP M_FIG C_FIG

bioinformatics↗