Current Computer - Aided Drug Design - Volume 18, Issue 4, 2022

Background: Hydrazide-hydrazone-based compounds are reported for their wider pharmacological potentials. Methods: In the present work, we synthesized 10 new Schiff-based-aryl-carbohydrazide (3a-3e) and (4a-4e) analogues and characterized further using standard spectroscopic techniques including NMR, mass and FT-IR. Moreover, all synthesized compounds were subjected to in vitro anti-TB, anti-microbial, antio Read More

Background: Danggui Shaoyao San (DSS) is a well-known herbal formula, which has been widely used in the treatment of non-alcoholic fatty liver disease (NAFLD). However, the potential mechanisms of DSS for NAFLD remain unknown. Objective: Our study aims to explore the active components and potential molecular mechanisms of DSS for the treatment of NAFLD. Methods: In this study, network pharmacology an Read More

Background: Alzheimer’s disease (AD) is a multifactorial neurodegenerative disorder. The multifactorial etiology of AD has led to the design of multitarget directed ligands (MTDL) for AD. Tacrine an acetylcholinesterase (AChE) inhibitor was the first FDA approved drug for AD but is discontinued due to hepatotoxicity. Objective: Present research focused on incorporating a flavone to the tacrine nucleus to enhance th Read More

Background: Pyrimidine derivative has evinced its biological importance in targeting lung cancer by inhibiting neutrophil elastase. Methods: All THPM derivatives were synthesized by the grindstone method at ambient temperature followed by molecular docking study for efficient binding interaction of THPM compounds by targeting human neutrophil elastase (HNE) (PDB ID: 5A0A) and In-silico ADMET study using PkCSM. M Read More

Background: Through this study, the Chemical composition realized by UHPLC-DADESI- MSn allowed the detection of different phenolic compound groups from Pistacia atlantica Desf. leaves extracts. We studied the inhibition of main protease (CL3 Mpro) and RNA-dependent RNA polymerase (RdRp) of the SARS-CoV-2 by the identified molecules through molecular docking. Objective: The objective of this study is to identify com Read More

Background: Human papillomavirus (HPV) is a small, non-enveloped double-stranded circular DNA virus. The high-risk types of HPV are claimed to be responsible for over 99% of cervical cancers. One of the essential HPV oncoproteins, E7, is responsible for escaping from G1/S cell cycle arrest in HPV-infected cells by binding to the retinoblastoma protein (pRb) through its LXCXE binding site. Objective: To design a peptide inhibito Read More