Induction of somatic embryogenesis and genetic fidelity of endangered medicinal herb Curculigo orchioides Gaertn

An efficient regeneration system, through somatic embryogenesis was developed for Curculigo orchioides Gaertn - an endangered medicinal herb. Somatic embryos weredeveloped on MS medium containing 8 - 15μM BA from leaf explants. The highest, 69 % leafexplants responded in terms of embryogenic calli with average 8 embryos on MS mediumcontaining 8μM BA. Regenerated plantlets were transferred to autoclaved mixture of soil:sand: compost (1:1:1; v/v/v) for hardening. Genetic fidelity of somatic embryogenesis derivedregenerant was assessed using random amplified polymorphic DNA (RAPD)

Epitope-Based Immunoinformatics and Molecular Docking Studies of Nucleocapsid Protein and Ovarian Tumor Domain of Crimean–Congo Hemorrhagic Fever Virus

Crimean–Congo hemorrhagic fever virus (CCHFV), the fatal human pathogen is transmitted to humans by tick bite, or exposure to infected blood or tissues of infected livestock. The CCHFV genome consists of three RNA segments namely, S, M, and L. The unusual large viral L protein has an ovarian tumor (OTU) protease domain located in the N terminus. It is likely that the protein may be autoproteolytically cleaved to generate the active virus L polymerase with additional functions. Identification of the epitope regions of the virus is important for the diagnosis, phylogeny studies, and drug discovery. Early diagnosis and treatment of CCHF infection is critical to the survival of patients and the control of the disease. In this study, we undertook different in silico approaches using molecular docking and immunoinformatics tools to predict epitopes which can be helpful for vaccine designing. Small molecule ligands against OTU domain and protein–protein interaction between a viral and a host protein have been studied using docking tools

Micropropagation of an important medicinal forest tree—Shyonaka

443-445Oroxylum indicum (L.) Vent., vernacularly known as Shyonaka or Sonpatha, is a small to medium sized deciduous tree. Micropropagation of O. indicum was established from nodal explants cultured on MS medium supplemented with varied concentration of BA (6-benzaylaminopurine). Multiple shoot induction with the maximum 4 shoots with appropriate shoot length (5 cm) was generated on MS medium containing only BA (1.35 mg/L). On the other hand, the maximum root induction was achieved on half strength MS medium fortified with IBA (indole-3-butyric acid; 2.5 mg/L) and AgNO3 (2 mg/L). The plantlets so generated were processed through hardening procedure for acclimatization and transfer to the field

2D-QSAR ANALYSIS OF DIHYDROFOLATE REDUCTASE (DHFR) INHIBITORS WITH ACTIVITY IN TOXOPLASMA GONDII AND LACTOBACILLUS CASEI

ABSTRACT: Methotrexate (MTX), an inhibitor of Dihydrofolate reductase (DHFR), is a well known drug given in the treatment of rheumatoid arthritis (RA). Due to its potential neurotoxicity, the patient has to discontinue the chemotherapy. In the present study, DHFR inhibitors which were structurally similar to MTX and had reported biological activity in model organisms such as Toxoplasma gondii and Lactobacillus casei was considered. A 2D-QSAR was modeled based on certain topological and constitutional descriptors along with its biological activity and found best 5 inhibitory molecules. in vitro validation of this inhibitors will be an alternative for effective drug development against RA

The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models

<p>The estimation of atomic partial charges of the small molecules to calculate molecular interaction fields (MIFs) is an important process in field-based quantitative structure–activity relationship (QSAR). Several studies showed the influence of partial charge schemes that drastically affects the prediction accuracy of the QSAR model and focused on the selection of appropriate charge models that provide highest cross-validated correlation coefficient ( or <i>q</i>^<i>2</i>) to explain the variation in chemical structures against biological endpoints. This study shift this focus in a direction to understand the molecular regions deemed to explain SAR in various charge models and recognize a consensus picture of activity-correlating molecular regions. We selected eleven diverse dataset and developed MIF-based QSAR models using various charge schemes including Gasteiger–Marsili, Del Re, Merck Molecular Force Field, Hückel, Gasteiger–Hückel, and Pullman. The generalized resultant QSAR models were then compared with Open3DQSAR model to interpret the MIF descriptors decisively. We suggest the regions of activity contribution or optimization can be effectively determined by studying various charge-based models to understand SAR precisely.</p

Pharmacophore-similarity-based QSAR (PS-QSAR) for group-specific biological activity predictions

<div><p>Recent technological breakthroughs in medicinal chemistry arena had ameliorated the perspectives of quantitative structure–activity relationship (QSAR) methods. In this direction, we developed a group-based QSAR method based on pharmacophore-similarity concept which takes into account the 2D topological pharmacophoric descriptors and predicts the group-specific biological activities. This activity prediction may assist the contribution of certain pharmacophore features encoded by respective fragments toward activity improvement and/or detrimental effects. We termed this method as pharmacophore-similarity-based QSAR (PS-QSAR) and studied the activity contribution of fragments from 3-hydroxypyridinones derivatives possessing antimalarial activities.</p></div

A Computational Approach towards the Understanding of Plasmodium falciparum Multidrug Resistance Protein 1

Copyright © 2013 Saumya K. Patel et al.This is an open access article distributed under the Creative CommonsAttribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The emergence of drug resistance in Plasmodium falciparum tremendously affected the chemotherapy worldwide while the intense distribution of chloroquine-resistant strains in most of the endemic areas added more complications in the treatment of malaria. The situation has even worsened by the lack of molecular mechanism to understand the resistance conferred by Plasmodia species. Recent studies have suggested the association of antimalarial resistance with P. falciparummultidrug resistance protein 1 (PfMDR1), an ATP-binding cassette (ABC) transporter and a homologue of human P-glycoprotein 1 (P-gp1). The present study deals about the development of PfMDR1 computational model and the model of substrate transport across PfMDR1 with insights derived from conformations relative to inward- and outward-facing topologies that switch on/off the transportation system. Comparison of ATP docked positions and its structuralmotif binding properties were found to be similar among other ATPases, and thereby contributes to NBD domains dimerization, a unique structural agreement noticed inMus musculus Pgp and Escherichia coliMDR transporter homolog (MsbA). The interaction of leading antimalarials and phytochemicals within the active pocket of both wild-type and mutant-type PfMDR1 demonstrated the mode of binding and provided insights of less binding affinity thereby contributing t