Azole-based antifungal agents constitute one of the important classes of antifungal drugs. Hence, in the present work, 12 new benzimidazole-thiazole derivatives 3a-3l were synthesized to evaluate their anticandidal activity against C.albicans, C.glabrata, C.krusei, and C.parapsilopsis. The structures of the newly synthesized compounds 3a-3l were confirmed by IR, ¹H-NMR, 13C-NMR, and ESI-MS spec...

Topoisomerase enzymes are highly expressed in cells which undergo rapid multiplication. Inhibition of this enzyme represents a potential therapeutic approach for diseases such as cancer. In order to understand the structure activity correlation of 2, 4, 6 pyridine based topoisomerase inhibitor, we have carried out a combined pharmacophore modelling, 3D-QSAR studies, molecular docking and virtua...

A database for the 3D structures of available compounds is essential for the virtual screening by molecular docking. We have developed the LigandBox database (http://ligandbox.protein.osaka-u.ac.jp/ligandbox/) containing four million available compounds, collected from the catalogues of 37 commercial suppliers, and approved drugs and biochemical compounds taken from KEGG_DRUG, KEGG_COMPOUND and...

The ABC transporter P-glycoprotein (P-gp) actively transports a wide range of drugs and toxins out of cells, and is therefore related to multidrug resistance and the ADME profile of therapeutics. Thus, development of predictive in silico models for the identification of P-gp inhibitors is of great interest in the field of drug discovery and development. So far in silico P-gp inhibitor predictio...

A quantitative structure-activity relationship (QSAR) and molecular docking study has been performed on a series of heteroaryl- and heterocyclyl-substituted imidazo[1,2-a]pyridine derivatives acting as acid pump antagonists in order to have a better understanding of the mechanism of H(+)/K(+)-ATPase inhibition. The QSAR study shows a significant correlation of activity with Global Topological C...

Abstract Bioactive peptides are currently emerging as nonpharmacological alternatives for treating noncommunicable diseases, including hypertension. Pharmacological treatments hypertension typically involve angiotensin I converting enzyme inhibitors such Captopril and enalapril. This study aimed to evaluate the activity of bioactive derived from food sources against this show its possible mecha...

Actinorhizal plants contain numerous antioxidants that may play a crucial role in preventing the formation of tumors. H-Ras p21, a member of the Ras-GTPase family, is a promising target to treat various kinds of cancers. An in silico docking study was carried out to identify the inhibitory potential of compounds of these plants against H-Ras by using Discovery Studio 3.5 and by using Autodock 4...

Streptococcus pneumoniae is increasingly drug resistant in recent years and becoming potential threat health hazard. The availability of the complete genomes of the virulent strains paves ways to combat the disease with pharmacoinformatics approaches. Transposase is an enzyme that catalyzes the movement of the transposon to another part of the genome, and helps the organism to develop antibioti...

Purpose: To design a dual inhibitor of natural origin capable of targeting ErbB1 and ErbB2 kinases for the treatment of lung cancer. Method: Advanced In silico drug designing techniques were explored in this study. Sequence and structure analysis of ErbB1 and ErbB2 was followed by three dimensional (3D) pharmacophore. The generated model was used for molecular docking simulation studies for pre...

Afzelin has been designed and tested for its in silico antibacterial activity against DNA gyrase complex of Staphyloccocus aureus. The results the toxicity study indicate that afzelin displayed moderate potential staphylococcus aureus with LD50 = 5000 mg/Kg, which is almost four times a half weaker than obtained commercial antibiotic chloramphenicol. chloramphenicol were subjected to docking st...