Prioritization of active antimalarials using structural interaction profile of Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR)-triclosan derivatives.

An empirical relationship between the experimental inhibitory activities of triclosan derivatives and its computationally predicted Plasmodium falciparum enoyl-acyl carrier protein (ACP) reductase (PfENR) dock poses was developed to model activities of known antimalarials. A statistical model was developed using 57 triclosan derivatives with significant measures (r = 0.849, q(2) = 0.619, s = 0.481) and applied on structurally related and structurally diverse external datasets. A substructure-based search on ChEMBL malaria dataset (280 compounds) yielded only two molecules with significant docking energy, whereas eight active antimalarials (EC(50) < 100 nM, tested on 3D7 strain) with better predicted activities (pIC(50) ~ 7) from Open Access Malaria Box (400 compounds) were prioritized. Further, calculations on the structurally diverse rhodanine molecules (known PfENR inhibitors) distinguished actives (experimental IC(50) = 0.035 µM; predicted pIC(50) = 6.568) and inactives (experimental IC(50) = 50 µM; predicted pIC50 = -4.078), which showed that antimalarials possessing dock poses similar to experimental interaction profiles can be used as leads to test experimentally on enzyme assays.

Green tea potentially ameliorates bisphenol a-induced oxidative stress: an in vitro and in silico study.

The present investigation was an attempt to elucidate oxidative stress induced by bisphenol A on erythrocytes and its amelioration by green tea extract. For this, venous blood samples from healthy human adults were collected in EDTA vials and used for preparation of erythrocytes suspension. When erythrocyte suspensions were treated with different concentrations of BPA/H2O2, a dose-dependent increase in hemolysis occurred. Similarly, when erythrocytes suspensions were treated with either different concentrations of H2O2 (0.05-0.25 mM) along with BPA (50 µg/mL) or 0.05 mM H2O2 along with different concentrations of BPA (50-250 µg/mL), dose-dependent significant increase in hemolysis occurred. The effect of BPA and H2O2 was found to be additive. For the confirmation, binding capacity of bisphenol A with erythrocyte proteins (hemoglobin, catalase, and glutathione peroxidase) was inspected using molecular docking tool, which showed presence of various hydrogen bonds of BPA with the proteins. The present data clearly indicates that BPA causes oxidative stress in a similar way as H2O2 . Concurrent addition of different concentrations (10-50 µg/mL) of green tea extract to reaction mixture containing high dose of bisphenol A (250 µg/mL) caused concentration-dependent amelioration in bisphenol A-induced hemolysis. The effect was significant (P < 0.05). It is concluded that BPA-induced oxidative stress could be significantly mitigated by green tea extract.

A computational model for non-conserved mature miRNAs from the rice genome.

Several computational approaches employ the high complementarity of plant miRNAs to target mRNAs as a filter to recognize miRNA. Numerous non-conserved miRNAs are known with more recent evolutionary origin as a result of target gene duplication events. We present here a computational model with knowledge inputs from reported non-conserved mature miRNAs of Oryza sativa (rice). Sequence- and structure-based approaches were used to retrieve miRNA features based on rice Argonaute protein and develop a multiple linear regression (MLR) model (r(2) = 0.996, q(2)cv = 0.989) which scored mature miRNAs as predicted by the MaturePred program. The model was validated by scoring test set (q(2) = 0.990) and computationally predicted mature miRNAs as external test set (q(2)test = 0.895). This strategy successfully enhanced the confidence of retrieving most probable non-conserved miRNAs from the rice genome. We anticipate that this computational model would recognize unknown non-conserved miRNA candidates and nurture the current mechanistic understanding of miRNA sorting to unveil the role of non-conserved miRNAs in gene silencing.

Screening of efficient arbuscular mycorrhizal fungi for Azadirachta indica under nursery condition: a step towards afforestation of semi-arid region of western India.

To optimize nursery practices for efficient plant production procedures and to keep up to the ever growing demand of seedlings, identification of the most suitable species of arbuscular mycorrhizal fungi (AMF), specific for a given tree species, is clearly a necessary task. Sixty days old seedlings of Neem (Azadirachta indica A. Juss) raised in root trainers were inoculated with six species of AMF and a mixed inoculum (consortia) and kept in green house. Performances of the treatments on this tree species were evaluated in terms of growth parameters like plant height shoot collar diameter, biomass and phosphorous uptake capabilities. Significant and varied increase in the growth parameters and phosphorous uptake was observed for most of the AMF species against control. Consortia culture was found to be the best suited AMF treatment for A. indica, while Glomus intraradices and Glomus mosseae were the best performing single species cultures. It is the first time in the state of Gujarat that a wide variety of AMF species, isolated from the typical semi-arid region of western India, were tested for the best growth performance with one of the most important tree species for the concerned region.

Screening of efficient arbuscular mycorrhizal fungi for Azadirachta indica under nursery condition: a step towards afforestation of semi-arid region of western India

To optimize nursery practices for efficient plant production procedures and to keep up to the ever growing demand of seedlings, identification of the most suitable species of arbuscular mycorrhizal fungi (AMF), specific for a given tree species, is clearly a necessary task. Sixty days old seedlings of Neem (Azadirachta indica A. Juss) raised in root trainers were inoculated with six species of AMF and a mixed inoculum (consortia) and kept in green house. Performances of the treatments on this tree species were evaluated in terms of growth parameters like plant height shoot collar diameter, biomass and phosphorous uptake capabilities. Significant and varied increase in the growth parameters and phosphorous uptake was observed for most of the AMF species against control. Consortia culture was found to be the best suited AMF treatment for A.indica, while Glomus intraradices and Glomus mosseae were the best performing single species cultures. It is the first time in the state of Gujarat that a wide variety of AMF species, isolated from the typical semi-arid region of western India, were tested for the best growth performance with one of the most important tree species for the concerned region.