Prediction and comparison of hiv-1 protease inhibitor binding energies by various molecular docking methods

The human immunodeficiency virus type 1 Aspartic protease (HIV-1 PR) is an important enzyme due to its vital role in viral maturation. Inactivation of the enzyme causes the production of immature viral particles. The accurate prediction of enzymesubstrate interaction energies is one of the major challenges in computational biology. Docking experiments were undertaken using the programs AutoDock.4 and online programs pardock for twenty-five HIV-1 protease-inhibitor complexes determined by x-ray crystallography. From the molecular docking study, we were able to select a best solution based on lowest binding energy and lowest RMSD values of receptor-ligand complex in each docking program.Correlations observed for experimental and predicted binding energy values for receptor-ligand complex. A highest correlation coefficient of 0.801 was observed between the experimental and predicted binding energy for pardock program and 0.484 by autodock 4.0. Patch dock followed by firedock methods also used to predict the global energy of each enzyme-inhibitor complex and complementarily score. Our result indicates that the binding energies predicted by pardock program are highly correlated with experimental binding energies. The consensus ranking of enzyme-inhibitor complexes in various molecular docking methods improve the binding energy predictions. Consensus ranking has become an important method in various molecular docking methods to identify new inhibitors in computer-assisted discovery of new pharmaceutics

FACTORS INFLUENCE ON GROWTH, DON AND NIV PRODUCTION BY TWO SPECIES OF FUSARIUM ISOLATED FROM FINGER MILLETS [ELEUSINE CORACANA L.]

Objective: The present investigations (In vitro) on an influence of different synthetic and food based [flour] media, pH, temperature and microbial nutrients on growth, Deoxynivalenol [DON] and Nivalenol [NIV] production by Fusarium aethiopicum and F. culmorum was carried out.Methods: Fusarium species associated with the finger millets were isolated and identified phenotypically and further confirmed by molecular methods by Polymerase Chain Reaction [PCR]. Monosporic seven day old F. aethiopicum and F. culmorum were grown in CYA broth and incubated at 27±2°C on rotary shaker for 21 days at 120 rpm. At the end of 21 day incubation period, cultures were harvested for determination of fungal biomass. The resultant culture filtrates were extracted twice with ethyl acetate and concentrated to get and final concentration of 1 ml in methanol and employed for RP-HPLC analysis for detection of DON and NIV production.Results: Finger millets flour medium induced the highest amount of mycelial growth, DON and NIV production by F. aethiopicum. However, F. culmorum achieved highest amount of hyphal growth, DON and NIV production under the influence of yeast extract sucrose [YES] medium. Maize flour medium, rice flour medium and sorghum flour medium was next preffered substrates. Optimum pH of 5.5-6.5 and temperature of 20-35°C for growth, DON and NIV production was observed. Both the species of Fusarium failed to grow and produce toxins at pH 2.5-3.5 and temperature of 40°C. Yeast extract was most favorable for maximum DON and NIV production, which increased with an increase in its concentration. On the other hand, malt extract and beef extract induced good growth and mycotoxin production at comparatively higher concentration in both the species of Fusarium under study.Conclusion: Comparatively food based media were the better substrates than synthetic media for both growth and DOIN and NIV production by two species of Fusarium under investigation. A positive correlation coefficient [r] on growth [0.458], DON [0.744] and NIV [0.882] was recorded among the media and both the species of Fusarium

Synthesis and Antimicrobial Activity of New α-Aminophosphonic Acid Esters

Synthesis ofnew-aminophosphonic acid esters (3a–l) was accomplished by the reaction of equimolar quantities of phenyl ethyl glycine and various aryl aldehydes with diethyl/ dimethylphosphite in dry toluene at reflux temperature. All the structures of the newly synthesized α-aminophosphonic acid esters (3a–l) were established by elemental analysis, and IR, 1H, 13C, 31P NMR and mass spectral data. The antimicrobial and antifungal activities of these compounds were evaluated and they exhibited significant activity.Keywords: Phenyl glycine ethyl ester, aryl aldehydes, diethyl/dimethylphosphite, antimicrobial activit

Protective effect of Acampe praemorsa (Roxb.) Blatt. & McCann against oxidative stress

The current study was carried to make available phytochemical information and evaluation of antioxidant activity of Acampe praemorsa (Roxb.) Blatt. & McCann. The phytochemical analysis was carried out using procedures and quantified phenolic and alkaloid contents. The antioxidant activity was evaluated by in-vitro and in-vivo studies. The In-vitro antioxidant activity was carried on free radicals such as superoxide, hydroxyl DPPH, hydrogen peroxide, evaluation of reducing power. In-vivo study was carried on albino Wistar rats with different doses of extracts. The results provide that, A. praemorsa extracts have diversified phytochemicals in extracts like steroids, alkaloids, phenolics, glycosides, oils, quinones, tannins etc. The hydroalcoholic extract has more phenolic (26.80±0.51) and alkaloid (20.59±0.22) contents. The antioxidant activity results provide information that the extracts possess concentration dependent activity on tested free radicals. The hydroalcoholic extract has more protective nature against superoxide, DPPH, H2O2 free radicals and reducing power but ethyl acetate extract has more potential against hydroxyl free radical than hydroalcoholic extract. The extracts were found to be safe on toxic studies and In-vivo study results and they play significant role in controlling the oxidative enzymes such as catalase, superoxide dismutase, lipid peroxidation (malonaldehyde) in the body. Thus, it was determined that A. praemorsa have potential bioactive compounds and antioxidant activity

INFLUENCE OF CARBON AND NITROGEN SOURCE ON GROWTH, DON AND NIV PRODUCTION BY TWO SPECIES OF FUSARIUM ISOLATED FROM FINGER MILLETS

Objective: Influence of different carbon [C] and nitrogen [N] source on the growth and Deoxynivalenol [DON] and Nivalenol [NIV] production by Fusarium aethiopicum and Fusarium culmorum was investigated.Methods: Seven days old monosporic cultures of F. aethiopicum strain GSKUMB [KJ21085] and F. culmorum strain GSKUMB [KJ190159] were grown in CYA broth and incubated at 27±2°C on the rotary shaker at 120 rpm for 21 days. At the end of incubation period, cultures were harvested for determination of fungal growth (biomass). The resultant culture filtrates were extracted twice with ethyl acetate and concentrated. One ml of final concentrate in methanol was employed for detection of DON and NIV with the help of RP-HPLC.Results: The highest amount of DON and NIV were produced by F. aethiopicum in the presence of D-mannose and D-galactose as C source, while the highest amount of biomass was recorded on maltose and succinic acid. F. culmorum produced maximum amount of toxins in the presence of D-glucose, D-mannitol and D-fructose. Sodium nitrate was most favorable nitrogen source as it induced maximum amount of toxins by F. aethiopicum, while L-methionine, L-asparatic acid and L-tryptophan were next preferred N source. In contrast, highest biomass of fungus was obtained with L-lysine, L-glutamine and L-tyrosine. F. culmorum produced maximum amount of toxin and biomass with potassium nitrate and L-tyrosine respectively.Conclusion: Present species of Fusarium differed varied both in toxins (DON, and NIV) and biomass production. Their response of fungi under investigation towards C and N sources is also varied.Â

Efficiency Improvement of Rotary Compressor by Improving the Discharge path through Simulation

To help raise consumer awareness on saving energy and create more energy efficient appliances, the government is upgrading the requirements of star rating of air conditioners. The enhanced star rating in air conditioners will significantly support the energy conservation and protect the environment by reducing greenhouse gas emissions in the fight against climate change. The increasing demand for star rated air-conditioners is compelling the compressor designers to develop & optimize more energy-efficient components. This paper deals with discharge port optimization in a rotary compressor, which is heart of an air-conditioner. The existing discharge port is studied & analyzed for the performance in the aspect of its capacity, EER, mass flow rate, over pressure power, area of PV diagram, motor power, valve functioning & stability. The port is redesigned to obtain improved performance, by analyzing the compressor performance parameters. Analysis is performed to study the stresses on the discharge valve and valve lift. Computational fluid dynamics is used to observe the flow behavior & pressure phenomenon in the rotary compressor, since the compressor shell accumulates the discharge gas pressure. The results are validated with the test and improved EER is observed

Henry reactions catalysed by modified Mg-Al hydrotalcite: an efficient reusable solid base for selective synthesis of β-nitroalkanols

Henry reactions have been performed for the first time with suitably activated Mg-Al hydrotalcite as catalyst in quantitative yields in the liquid phase under mild reaction conditions and with low reaction times. Exclusive synthesis of β-nitroalkanols (3) is realised by the compatible basic Bronsted hydroxy sites of the modified hydrotalcite. Reusability with consistent activity and selectivity for a number of cycles is established indicating that the hydrated hydrotalcite employed here is a potentially eco-friendly catalyst which can replace soluble bases in commercial synthesis

Comparative Analysis between DVR and D - STATCOM for DFIG Based WECS Integrated to Grid

The instabilities in the power supply, such as voltage spikes, transients, and distorted waves, can cause consumer electronics to malfunction or even fail altogether. It is one of the biggest worries for gridconnected WECS in the present and future.In a variety of ways, specialized power electrical devices can improve power quality. These days, power applications make use of a broad variety of flexible controllers that take use of advanced power electronic components.In order to effectively minimize various forms of power quality concerns in a grid-connected wind energy conversion system, this article evaluates the reliability of two distinctive electrical devices, the Distribution Static Compensator (DSTATCOM) and the Dynamic Voltage Restorer (DVR). MATLAB/SIMULINK is used to examine the devices’ performance

Prevalence study of Duchene Muscular Dystrophy and its Genetic Sequence in Southern India

  Objective Duchene Muscular dystrophy (DMD) is the common X-linked heterogenous progressive muscular dystrophy characterized by mutations in the DMD gene. The frequency of dystrophin gene mutations is varied in different DMD population. A precise diagnosis can help to reduce the severity of DMD since it aids in planning oftargeted medical treatment and required therapies. This study was aimed to investigate the mutation type, their rate and distribution of DMD’S in southern India. Materials & Methods An observational study was conducted on 250 genetically confirmed DMD patients from March,2019 to March,2021. The distribution pattern and rate of mutations (deletion, duplication, nonsense mutations, minor mutations) were investigated. Results Mutation spectrum was studied on 250 DMD patients, of which 63% exon deletion pattern were reported. 16% deletions were detected in proximal hot region (exons 3-28). The duplications were found 21% in the proximal hotspot largest region (exon 3-25). 16% of the patients reported single deletion (45 exon), 10.7% reported deletions of exon 44. Point mutations detected in 6%, small mutations were detected in 1.2%, non-sense mutations were detected in 2% of study population respectively. Missense Missense Mutations were detected in 0.8% of study population Conclusion This study estimates mutation spectrum of exon deletion pattern (63%) was predominantly identified in distal region; duplication was most frequent in proximal region. Point mutations, Nonsense mutations and small mutations have a least accountability. This study adds a real world evidence for developing research therapies in DM