The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

Cardiovascular diseases (CVDs) are the leading cause of death and morbidity globally. The renin-angiotensin system is an important regulatory for maintaining cardiovascular renal function. Therefore, angiotensin-converting enzyme inhibitors angiotensin receptor blockers have emerged as first-line treatments conditions such hypertension heart failure. Currently available synthetic medications us...

aromatase inhibitors (ais) as effective candidates have been used in the treatment of hormone-dependent breast cancer. in this study, we have proposed 300 structures as potential ais and filtered them by lipinski’s rule of five using druglito software. subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their gibbs free energy changes and also...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

objective(s): recently we reported that the soybean 15-lipoxygenase (slo) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards feiii-oh in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. in this paper the results of a comparative study on the slo inhibitory activities of the me...

linarin is a flavone glycoside in the plants flos chrysanthemi indici, buddleja officinalis, cirsium setosum, mentha arvensis and buddleja davidii, and has been reported to possess analgesic, antipyretic, anti-inflammatory and neuroprotective activities. in this paper, linarin was investigated for its ache inhibitory potential both in vitro and ex vivo. ellman’s colorimetric method was used for...

materials and methods twelve natural compounds jaceosidin, withaferin a, curcumin, epigallocatechin-3-gallate (egcg), artemisinin, gingerol, ursolic acid, ferulic acid, berberin, silymarin, resveratrol, and indol-3-carbinol were docked against e6 and e7 oncoproteins of high-risk hpv types 16 and 18 using a protein-ligand docking software called autodock4.2. results out of these 12 natural compo...

the urgent need of neuraminidase inhibitors (ni) has provided an impetus for understanding the structure requisite at molecular level. our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. the main objective of present study is to develop selective ni, with least toxicity and dru...

different acid chlorides (2a-d) reacted with anthranilic acid to produce 2-substituted-3, 1-benzoxazin-4-one (3a-d) which was used as starting material to synthesize some condensed and non-condensed heterocyclic compounds by reaction with nitrogen nucleophiles e.g., hydrazine hydrate, and formamide. some of the newly synthesized analogues were chosen to evaluate their cytotoxic activity against...