نتایج جستجو برای: in silico screening
تعداد نتایج: 17020362 فیلتر نتایج به سال:
Introduction: Breast cancer is the most common malignancy in women worldwide. BRCA1 is a tumor suppressor gene that is involved in DNA-damage repair. One of the significant risk factors of breast cancer is the family history. BRCA1 gene consists of 24 exons that encode a protein with 1863 amino acids. Exon 11 is the largest exons and most of the disease-linked mutations have been found in it. I...
Introduction: X-ray diffraction studies have revealed that guanines in a DNA stands may be arranged in quartet and form a structure called G-quadruplexs. Bioinformatics studies suggested the formation of G-quadruplex structure in human crucial genes, including Wilms tumor 1 (WT1). The aim of this study was to in silico analysis of the guanine-rich sequence in the promoter region of the WT1 gene...
With the goal to identify novel trypanothione reductase (TR) inhibitors, we performed a combination of in vitro and in silico screening approaches. Starting from a highly diverse compound set of 2,816 compounds, 21 novel TR inhibiting compounds could be identified in the initial in vitro screening campaign against T. cruzi TR. All 21 in vitro hits were used in a subsequent similarity search-bas...
غربالگری مجازی بر اساس ساختار و لیگاند و مطالعه کیوسار سه بعدی برای شناسایی آگونیست های جدید gpr 119
گیرنده جفت شده پروتئین g 119 (gpr 119) یک هدف جالب و امیدوارکننده برای درمان بیماری دیابت نوع 2 (t2dm) است. در این تحقیق، روابط کمّی ساختار- فعالیت سه بعدی، الحاق کردن مولکولی و غربالگری مجازی بر روی یک سری از آگونیست های جدید gpr 119 انجام شد. نتایج، توانایی پیش بینی و قابلیت اطمینان بالایی از مدل ها را نشان داد. یک مدل فارماکوفوری کیفی با استفاده از الگوریتم hip-hop ساخته شد. این مدل رضایت بخش...
Hierarchical in silico screening protocols against the agonist bound acetylcholine binding protein (AChBP) crystal structure were efficient in identifying novel chemotypes for AChBP and the human α7 receptor. Two hit structures were cocrystallized with AChBP revealing intermolecular cation-π interactions with loop C but lacking intermolecular hydrogen bonding. The compounds act as competitive α...
A focused library of virtual heterobifunctional ligands was generated in silico and a set of ligands with recombined fragments was synthesized and evaluated for binding to Clostridium difficile toxins. The position of the trisaccharide fragment was used as a reference for filtering docked poses during virtual screening to match the trisaccharide ligand in a crystal structure. The peptoid, a div...
Combinatorial chemistry and high-throughput screening have increased the possibility of finding new lead compounds at much shorter time periods than conventional medicinal chemistry. However, too much promising drug candidates often fail because of unsatisfactory ADME properties. In silico ADME studies are expected to reduce the risk of late-stage attrition of drug development and to optimize s...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید