Davood Ajloo
School of Chemistry, Damghan University, Damghan, Iran
[ 1 ] - Molecular Dynamics and Molecular Docking Studies on the Interaction between Four Tetrahydroxy Derivatives of Polyphenyls and Beta Amyloid
Interactions of 3,3',4,4'-tetrahydroxybiphenyl (BPT) and three isomeric 3,3",4,4"-tetrahydroxyterphenyls (OTT, MTT, PTT) with Alzheimer’s amyloid-β peptide (Aβ) were studied by molecular dynamics simulation and molecular docking. Structural parameters such as Root-mean-square derivations (RMSD), radial distribution function (RDF), helix percentage and other physical parameters were obtained. Th...
[ 2 ] - QSAR, Docking and Molecular Dynamics Studies on the Piperidone-grafted Mono- and Bis-spiro-oxindole-hexahydropyrrolizines as Potent Butyrylcholinesterase Inhibitors
ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...
[ 3 ] - How Do Palladium Complexes Affect on Coil Structure of Human Serum Albumin in the Presence of Carbon Nanotube? A Molecular Dynamics Study
To investigate the interaction and adsorption of drug and carbon nanotube on human serum albumin, three anti-cancer drugs ([Pd(phen)(R-gly)]NO3, R = methyl, propyl and amyl) with different hydrophobic tails and anticancer activities were selected. These drugs have better anti-tumor activity and less side effects than that known cis-platinum drug. Human serum albumin is also ...
[ 4 ] - برهم‌کنش کمپلکس‌های باز شیف وانادیل با DNA تیموس گوساله توسط روش‌های طیف سنجی ماورای بنفش– مرئی، طیف سنجی فلورسانس و بررسی خواص ضد باکتریایی آن‌ها
در این پژوهش ابتدا برهم‌کنش کمپلکس‌های باز شیف اکسو وانادیم حاصل از مشتقات سالیسیلیدین، با DNA تیموس گوساله (ct-DNA) به‌وسیله روش‌های طیف سنجی ماورای بنفش– مرئی و فلورسانس مورد بررسی قرار گرفت. با استفاده از نتایج حاصل از این مطالعات تجربی، مکانیسم اتصال بین دو مشتق کلرو و مشتق برمو از کمپلکس‌های فلزی باز شیف با DNA، ثابت اتصال لیگاند به DNA و تعداد جایگاه اتصال (n) مورد بررسی قرار گرفت. مقادیر...
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