Angiotensin converting enzyme 2 (ACE2) plays a key role in renin–angiotensin system regulation and amino acid homeostasis. Human ACE2 acts as the receptor for severe acute respiratory syndrome coronaviruses SARS-CoV SARS-CoV-2. is also widely expressed epithelial cells of lungs, heart, kidney, pancreas. It considered an important drug target treating SARS-CoV-2 well pulmonary diseases, heart fa...

Dysfunctional protein quality control is emerging as a key pathogenic mechanism for chronic lung diseases. Two major hereditary conformational disorders of the lung, cystic fibrosis and a1-antitrypsin (a1-AT) deficiency, and some familial forms of idiopathic pulmonary fibrosis (IPF) are caused by the expression of mutant and misfolded proteins that disrupt protein homeostasis and drive the onse...

background: varicocele is associated with the failure of ipsilateral testicular growth and development, and the symptoms of pain and reduced fertility. the highly condensed structure of the sperm nuclear chromatin is provided by proper expression of transition nuclear protein (tnp) genes, so any dysregulational expression of these genes results in abnormal spermatogenesis and infertility. objec...

the results of mndo, am1 and pm3 semi-empirical calculations and hf/6-31g*, mp/6-31g*, mp2/6-311+g**, and b3lyp/6-311g** and qcisd/6-31g* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (z,z,z)-cycloocta-1,3,5-triene indicate that all methods, except pm3, predict wrong ordering of the conformations.

ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g*for total energy calculation are reported for z-cyclooctene (1). the most favorable conformation of 1 is theunsymmetric boat-chair (1-bc) geometry. potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. the process via a chair transition sta...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

Phosphorylation and dephosphorylation of proteins trigger many critical events involved in cellular response, such as regulation of enzymatic activity, protein conformational change, protein-protein interaction, and cellular localization. Any malfunction of protein phosphorylation leads to a diseased state such as diabetes, cancer, and even neurodegenerative diseases. In order to comprehend the...

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...

cystic fibrosis (cf) is the most common inherited disorder in caucasian populations, with over 1400 cystic fibrosis transmembrane conductance regulator (cftr) mutations. the type of mutations and their distributions varies widely between different countries and/or ethnic groups. seventy iranian cystic fibrosis patients were screened for the cftr gene mutation using arms/pcr (amplification refra...

ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). the c2 symmetric twist-chair (2-tc)conformation of 2 is calculated to be 7.4 kj...