نتایج جستجو برای: qsar molecular docking

تعداد نتایج: 645530  

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),...

Journal: :Biopolymers & Cell 2021

Keywords: DHFR-inhibiting activity, pteridine, furo[3,2-g]pteridine, molecular docking, QSAR-analysis

Journal: :iranian journal of pharmaceutical research 0
poonam inamdar department of pharmaceutical chemistry- pg wing, aissms college of pharmacy, pune-01, maharashtra, india. shashikant bhandari department of pharmaceutical chemistry- pg wing, aissms college of pharmacy, pune-01, maharashtra, india. bhagyashri sonawane department of pharmaceutical chemistry- pg wing, aissms college of pharmacy, pune-01, maharashtra, india. asha hole department of pharmaceutical chemistry- pg wing, aissms college of pharmacy, pune-01, maharashtra, india. chintamani jadhav department of pharmaceutical chemistry- pg wing, aissms college of pharmacy, pune-01, maharashtra, india.

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...

2013
Sharvari Kulkarni Pallavi Patil Bastikar Virupaksha Gupte Alpana Khadke Prashant Shruti Baikerikar Rajiv Gandhi

The Topoisomerase I enzyme has become an attractive target for the treatment of cancer. In this paper molecular dynamics, 2D and 3D QSAR and molecular docking studies were performed on 90 naphthoquinone derivatives as Topoisomerase I inhibitors by using the human Topo I-DNA cleavable complex. This model has the drug intercalated with its planar pharmacophore between +1 and -1 bp flanking cleava...

Journal: :journal of the iranian chemical research 0
jahan b. ghasemi chemistry department, faculty of sciences, k. n. toosi university of technology, tehran, iran mahnaz ayati chemistry department, faculty of sciences, k. n. toosi university of technology, tehran, iran somayeh pirhadi chemistry department, faculty of sciences, k. n. toosi university of technology, tehran, iran reihaneh safavi-sohi chemistry department, faculty of sciences, k. n. toosi university of technology, tehran, iran

a series of 42 pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinaseinhibitors regarded as promising antitumor agents to complement the existing therapies, wassubjected to a three-dimensional quantitative activity relationship (3d qsar). different qsarmethods, comparative molecular field analysis (comfa), comfa region focusing, andcomparative molecular similarity indices an...

Asha Hole Bhagyashri Sonawane Chintamani Jadhav Poonam Inamdar, Shashikant Bhandari,

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...

ژورنال: کومش 2022

Introduction: Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor derivatives play an important role in the treatment of cancer. We aim to construct 2D-QSAR models using various chemometrics using 4-anilinoquinazoline-containing EGFR TKIs. In addition, the binding profile of these compounds was evaluated using a docking study. Materials and Methods: In this study, 122 compounds of...

Journal: :research in pharmaceutical sciences 0
sedighe sadeghian-rizi amirhossein sakhteman farshid hassanzadeh

in the current study, both ligand-based molecular docking and receptor-based quantitative structure activity relationships (qsar) modeling were performed on 35 diaryl urea derivative inhibitors of v600e b-raf. in this qsar study, a linear (multiple linear regressions) and a nonlinear (partial least squares least squares support vector machine (pls-ls-svm)) were used and compared. the predictive...

Asha Hole Bhagyashri Sonawane Chintamani Jadhav Poonam Inamdar, Shashikant Bhandari,

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...

Journal: :Biomedicines 2023

Gap junctions (GJs) made of connexin-43 (Cx43) are necessary for the conduction electrical impulses in heart. Modulation Cx43 GJ activity may be beneficial treatment cardiac arrhythmias and other dysfunctions. The search novel GJ-modulating agents using molecular docking allows accurate prediction binding affinities ligands, which, unfortunately, often poorly correlate with their potencies. obj...

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