Results 31 to 40 of about 256,731 (319)

Evaluation of Some Benzo[g]Quinazoline Derivatives as Antiviral Agents against Human Rotavirus Wa Strain: Biological Screening and Docking Study

Current Issues in Molecular Biology, 2023
Globally, rotavirus (RV) is the most common cause of acute gastroenteritis in infants and toddlers; however, there are currently no agents available that are tailored to treat rotavirus infection in particular.
Hatem A. Abuelizz, Ahmed H. Bakheit, Mohamed Marzouk, Waled M. El-Senousy, Mohamed M. Abdellatif, Gamal A. E. Mostafa, Rashad Al-Salahi   +6 more
doaj   +1 more source

Docking Studies and Biological Activity of Fosinopril Analogs [PDF]

International Journal of Medicinal Chemistry, 2014
The purpose of the present study was to determine the angiotensin-I converting enzyme inhibitory activity of few novel Fosinopril derivatives which were predicted to possess better ACE inhibitory activity and lesser side effects than the existing drug molecule.
Choudary, Jayant, Kini, Suvarna G., Ranganath Pai Karkala, Sreedhara, Mubeen, Muhammad   +3 more
openaire   +2 more sources

Computational Design and Experimental Characterization of Protein Oligomers [PDF]

, 2004
Previous efforts in designing protein binding interfaces have focused on altering binding specificities. These methods fall short, however, when applied to the design of novel binding sites due to difficulties in accurately modeling protein backbones ...
Huang, Po-Ssu
core   +1 more source

Synthesis, in vitro inhibitory activity, kinetic study and molecular docking of novel N-alkyl–deoxynojirimycin derivatives as potential α-glucosidase inhibitors

Journal of Enzyme Inhibition and Medicinal Chemistry, 2020
A series of novel N-alkyl-1-deoxynojirimycin derivatives 25 ∼ 44 were synthesised and evaluated for their in vitro α-glucosidase inhibitory activity to develop α-glucosidase inhibitors with high activity.
Ping Lin, Jia-Cheng Zeng, Ji-Guang Chen, Xu-Liang Nie, En Yuan, Xiao-Qiang Wang, Da-Yong Peng, Zhong-Ping Yin   +7 more
doaj   +1 more source

Graph neural networks and molecular docking as two complementary approaches for virtual screening: a case study on Cruzain

, 2022
The idea behind virtual screening is to first test compounds computationally in order to reduce the number of compounds that need to be screened experimentally, thus reducing the time and cost of physical experiments.
José Leonardo , Gomez Chávez, Nélida María , Peruchena, Adriano Martin , Luchi, Roxana Noelia, Villafañe, Ernesto Rafael , Pérez, Germán Andrés , Conti, Emilio, Angelina   +6 more
core   +1 more source

Synthesized a New Organic Compound’s Cytotoxic Activity Quantum Mechanics Calculations and Docking Studies

Proceedings, 2017
There are many drugs currently on the market which are organic compounds and natural products. Various coordination compounds have been extensively studied in the chemotherapy treatment of cancer.
Senem Akkoç, Burçin Türkmenoğlu, Sevtap Çağlar Yavuz   +2 more
doaj   +1 more source

Comparative Study of Ligand Docking

International Journal of Computer Applications, 2010
Anti-apoptotic proteins play an vital role in deactivating the apoptosis process in cancer disease. Apoptosis process can be activated in cancer state by inhibiting anti-apoptotic proteins. Apoptosis occurs via 2 main signalling pathways the Intrinsic and Extrinsic pathways.
M.Naresh Babu, Patchikolla Satheesh, R S Datta Teja Grandhi, Prof. Allam Appa Rao   +3 more
openaire   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

: a molecular docking and simulation study

, 2022
The principal objective of this study was to delineate the potentiality of the MBO_200107 protein from the Mycobacterium tuberculosis variant caprae in cancer research.
Md. Habib Ullah Masum, Md. Mijanur Rahman, Talukder, Asma, Asma Talukder, Rahman, Md Mijanur, Masum, Md Habib Ullah   +5 more
core   +1 more source

New pyrazolone-based Schiff base Cu(II) complexes: Synthesis, spectra, theoretical calculation and protein binding [PDF]

شیمی کاربردی روز
In this study, five Schiff base ligands of the NO type were synthesized through the condensation of 4-aminoantipyrine with different aldehydes. These aldehydes include 3,5-dibromo-2-hydroxybenzaldehyde (HL1), 3,5-dichloro-2-hydroxybenzaldehyde (HL2), 3,5-
Sakineh Parvarinezhad, Mehdi Salehi
doaj   +1 more source