ABSTRACT
Malaria caused by genus Plasmodium, is a parasite which is the main health issue for humans and about half of the population were suffered. An every year, approximately 1.2-2.7 million people died due to malaria globally. Therefore to prevent the spreading of malaria from the glob novel active drugs with specific activities are necessary. The present study aimed to identify novel drug molecule together with the bioinformatic tools for the development of active malarial drugs. As the search for latest anti malarial compound was developed, this work determined six active blends from various drug databases which possess drug-like characteristics and presents a significant anti malarial actions in in-silico level. Compound ID 300238, 889, 76569, 87324, 45678, and Z185397112are a few of the ligands were got from the Toss lab, Maybridge, Cambridge, Life chem, Bitter, and Examine drug databases and docked against hexokinase 1 protein (PDB: 1CZA) with high throughput practical screening (HTVS) using Glide v6.6. Amid the 6 compounds, compound no: 300238 from Toss lab has the greatest docking score of -9.889 kcal/mol targeting 1CZA protein. The active sites of Hexokinase I of protein were determine by using superimposition of the destination and template structure showed similar structural folds and active sites which were decidedly conserved. The quality of hexokinase I protein was considered to be sterically stable where the protein was prepared by utilizing the software protein preparation execute in the Schrodinger suite. Prepared proteins were evaluated using SAVES and the studies of molecular dynamics of the hexokinase, and the GROMACS were performed for protein-ligand complex. The low HOMO-LUMO energy gaps of the compound verified the greater stability of the molecule. Here, the tested drug candidates have good absorption, distribution, metabolism, and excretion (ADME) properties which were established by using QikProp, version 3.4 of Schrodinger.
ABSTRACT
The present study aimed to investigate the effect of different Agrobacterium rhizogenes on the induction of hairy root of Cucumis anguria and determine its total phenolic, flavonoids contents, antibacterial and antioxidant activity. In this investigation A. rhizogenes strains such as, 15834, 13333, A4, R1200, R1000, LBA9402, R1301 and R1601 are all investigated, were developing hairy root conception in cotyledon and leaf tissue explants. Polymerase chain response (PCR) and the converse transcription-PCR are transgenic clones of hairy roots has been utilized rolA and rolB particular primers. In the middle of the different attention of better regulators the extreme transformation frequency was achieved in (IBA + NAA) cotyledon explant. Transgenic hairy roots increase in MS liquid medium added to with IBA + NAA (2.46 + 1.07) displayed the maximum accumulation of biomass 0.68 g/l dry weight (DW) and 6.52 ± 0.49 g/l fresh weight (FW) were obtained at the 21 days of cotyledon explant. The flavonoid and total phenolic contents were estimated using aluminium chloride method and Folin-Ciocalteu method. The amount of phenolic compounds in Cucumis anguria L non transformed root (124.46 ± 6.13 mg GA/g) was lower than that in the methanol extracts of Cucumis anguria L. hairy roots (160.38 ± 5.0 mg GA/g), being was Cucumis anguria L non transformed root lower (42.93 ± 1.58 mg rutin/g) than that in the concentration of total flavonoids in Cucumis anguria L. hairy root (16.26 ± 1.84 mg rutin/g). Additionally, transgenic hairy roots professionally produced various phenolic and flavonoid composites. The total antimicrobial activity, phenolics, flavonoids content and antioxidant were more in the hairy roots related to non-transformed roots. In our discovery, the A. rhizogenes R1000 is promising candidate for hairy root initiation of C. anguria from cotyledone explants were realized large number of hairy roots compared with leaf explants. The antioxidant potential of methanol extracts of flavonoid and phenolic compounds from the hairy roots have great potential to treat various diseases.
