Current Computer - Aided Drug Design - Volume 16, Issue 5, 2020

Background: The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity and selectivity over specific BCR-ABL Tyrosine kinase. Methods: This has been achieved through G-QSAR and molecular docking studies. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2. 2D and structures of ligands were drawn by using Read More

Background: A series of new six thiazolyl-2-amine-based Schiff base derivatives (4a-4f) were synthesized by a sequential multistep reaction starting with Salicylaldehyde. Methods: All the Schiff base derivatives were screened in-vitro for their antibacterial activity against Mycobacterium tuberculosis (H37RV strain) ATCC No-27294. The synthesized compounds were characterized by FTIR, 1H-NMR, 13C-NMR and Mass spect Read More

Background: Shikimate pathway is essential for tubercular bacillus but it is absent in mammals. Therefore, Shikimate kinase and other enzymes in the pathway are potential targets for the development of novel anti-tuberculosis drugs. Objective: In the present study, Shikimate kinase is selected as the target for in silico screening of phytochemicals with an aim to discover a novel herbal drug against Mycobacterium tuberculosis ( Read More

Background: Benzothiazoles are reported to have bioorganic and pharmaceutical chemistry applications. Introduction: A series of substituted N-bromoamido-2-aminobenzothiazoles was synthesized from substituted anilines via 2-aminobenzothiazoles and it was further evaluated for its antimicrobial activity. Methods: All the newly synthesized compounds were characterized by FT-IR, NMR and mass spectra and purity pro Read More

Introduction: The enzyme Glycogen Synthase Kinase 3-β (GSK-3β) is related to neuronal cell degeneration, representing a promising target to treat Alzheimer’s Disease (AD). Methods: In this work, we performed a molecular modeling study of existing GSK-3β inhibitors by means of evaluation of their IC50 values, derivation of a pharmacophore model, molecular docking simulations, ADME/Tox properties predictions, molecular mo Read More

Background: H+/K+ ATPase a protein present in the gastric parietal cells is a better target for the prevention and treatment of gastric ulcer. Plant flavonoids have been reported to elicit anti-ulcer activity by inhibiting the proton pump as well as by antioxidant defense mechanism. Methods: Chloroform fraction of hydro-alcoholic extract of passion fruit was screened for proton pump inhibitory assay using goat parietal cell. In- Read More

Background: Pyrazol-5-amine derivatives are an important class of heterocyclic compounds. However, there are less 4-alkyl substituted pyrazoles reported. Objective: Here reported are the design, synthesis and biological evaluation of 3-aryl-4- alkylpyrazol-5-amines derivatives. Methods: A serials of 3-aryl-4-alkylpyrazol-5-amines were designed and the biological action targets were screened by target fishing function of Disc Read More

Aim and Objective: Cycloalkanes have been largely used in the field of medicine, components of food, pharmaceutical drugs, and they are mainly used to produce fuel. In present study the relationship between molecular descriptors and thermodynamic properties such as the standard enthalpies of formation (ΔH°f), the standard enthalpies of fusion (ΔH°fus), and the standard Gibbs free energy of formation (ΔG°f)of the Read More

Background: Human African trypanosomiasis is a fatal disease prevalent in approximately 36 sub-Saharan countries. Emerging reports of drug resistance in Trypanosoma brucei are a serious cause of concern as only limited drugs are available for the treatment of the disease. Pteridine reductase is an enzyme of Trypanosoma brucei. Methods: It plays a critical role in the pterin metabolic pathway that is absolutely essenti Read More

Background: Small interfering RNAs (siRNAs) are known as commonly used targeting mRNAs tools for suppressing gene expression. Since Signal Transducer and Activator of Transcription 4 (STAT4) is considered as a significant transcription factor for generation and differentiation of Th1 cells during vascular dysfunction and atherosclerosis, suppressing STAT4 could represent novel immunomodulatory therapies against atheros Read More

Background: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Pin1) is an enzyme that isomerizes phosphorylated serine or threonine motifs adjacent to proline residues. Pin1 has important roles in several cellular signaling pathways, consequently impacting the development of multiple types of cancers. Methods: Based on the previously reported inhibitory activity of pentacyclic triterpenoids isolated from the gum resin o Read More

Background: The treatment of multiple-drug-resistant tuberculosis (MDR-TB) with currently available marketed drugs remains a global health concern. The cases of resistant tuberculosis patients are increasing day by day. Objective: The objective of this study is to highlight the need of developing shorter, simpler and tolerable drug regimens. Methods: In the present study, we synthesized various halo-substituted 2-arylo Read More

Background: Cholestatic liver disease, a serious chronic condition that develops progressive hepatic degeneration through free radicals. Objective: The present study was designed to extract and identify two flavonoids in Phlomoides hyoscyamoides plant, native to Iran and evaluate the role of quercetin identified on the liver injury among bile ductligated rats. Methods: This study was conducted on 25 male Wistar rats within thre Read More

Background: Multicentric Castleman Disease (MCD) is a confrontational lymphoproliferative disorder described by symptoms such as lymph node proliferation, unwarranted secretion of inflammatory cytokines, hyperactive immune system, and in severe cases, multiple organ dysfunction. Interleukin-6 (IL-6) is a pleiotropic cytokine which is involved in a large range of physiological processes in our body such as pro-inflamm Read More

Background: HIV-1 Integrase (IN) is an important target for the development of the new anti-AIDS drugs. HIV-1 LEDGF/p75 inhibitors, which block the integrase and LEDGF/p75 interaction, have been validated for reduction in HIV-1 viral replicative capacity. Methods: In this work, computational Quantitative Structure-Activity Relationship (QSAR) models were developed for predicting the bioactivity of HIV-1 integrase LEDGF/p75 in Read More