How to generate reliable and predictive CoMFA models
L Zhang, KC Tsai, L Du, H Fang, M Li… - Current medicinal …, 2011 - ingentaconnect.com
Comparative Molecular Field Analysis (CoMFA) is a mainstream and down-to-earth 3D
QSAR technique in the coverage of drug discovery and development. Even though CoMFA …
QSAR technique in the coverage of drug discovery and development. Even though CoMFA …
Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities
S Kamchonwongpaisan, N Charoensetakul… - European Journal of …, 2020 - Elsevier
A series of flexible diaminodihydrotriazines or cycloguanil (Cyc) analogues are developed
and shown to inhibit P. falciparum dihydrofolate reductase (Pf DHFR) of the wild type or …
and shown to inhibit P. falciparum dihydrofolate reductase (Pf DHFR) of the wild type or …
Origins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis
Molecular dynamics simulations were performed to evaluate the origin of the antimalarial
effect of the lead compound P218. The simulations of the ligand in the cavities of wild-type …
effect of the lead compound P218. The simulations of the ligand in the cavities of wild-type …
Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme
L Adane, PV Bharatam - Journal of molecular modeling, 2011 - Springer
Abstract Design and discovery of new potential inhibitors of Plasmodium falciparum
dihydrofolate reductase (PfDHFR), equally active against both the wild-type and mutant …
dihydrofolate reductase (PfDHFR), equally active against both the wild-type and mutant …
A novel prediction approach for antimalarial activities of Trimethoprim, Pyrimethamine, and Cycloguanil analogues using extremely randomized trees
C Nattee, N Khamsemanan, L Lawtrakul… - Journal of Molecular …, 2017 - Elsevier
Malaria is still one of the most serious diseases in tropical regions. This is due in part to the
high resistance against available drugs for the inhibition of parasites, Plasmodium, the …
high resistance against available drugs for the inhibition of parasites, Plasmodium, the …
Shape‐ and Chemical Feature‐Based 3D‐Pharmacophore Model Generation and Virtual Screening: Identification of Potential Leads for P. falciparum DHFR Enzyme …
L Adane, DS Patel, PV Bharatam - Chemical biology & drug …, 2010 - Wiley Online Library
Plasmodium falciparum dihydrofolate reductase (Pf DHFR) enzyme is one of the validated
targets in the treatment of malaria using typical antifolates such as cycloguanil and …
targets in the treatment of malaria using typical antifolates such as cycloguanil and …
Key interactions of pyrimethamine derivatives specific to wild-type and mutant P. falciparum dihydrofolate reductase based on 3D-QSAR, MD simulations and …
S Seetin, P Saparpakorn, J Vanichtanankul… - Journal of …, 2023 - Taylor & Francis
Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (Pf DHFR-TS) is an
important target enzyme in malarial chemotherapy. An understanding of how novel inhibitors …
important target enzyme in malarial chemotherapy. An understanding of how novel inhibitors …
Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases
P Maitarad, S Kamchonwongpaisan… - Journal of computer …, 2009 - Springer
Comparative molecular field analysis (CoMFA) and quantum chemical calculations were
performed on cycloguanil (Cyc) derivatives of the wild type and the quadruple mutant …
performed on cycloguanil (Cyc) derivatives of the wild type and the quadruple mutant …
3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V+ S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme
L Adane, PV Bharatam - Journal of Molecular Graphics and Modelling, 2009 - Elsevier
A three-dimensional quantitative structure–activity relationship (3D-QSAR) study was carried
out on cycloguanil derivatives which are reported as growth inhibitors of Plasmodium …
out on cycloguanil derivatives which are reported as growth inhibitors of Plasmodium …
Phthalide derivatives as dihydrofolate reductase inhibitors for malaria: molecular docking and molecular dynamics studies
W Ibraheem, AA Makki, AA Alzain - Journal of Biomolecular …, 2023 - Taylor & Francis
Plasmodium falciparum dihydrofolate reductase enzyme (P. falciparum DHFR) is one of the
vital drug targets for malaria treatment, as this protein is indispensable for nucleotide …
vital drug targets for malaria treatment, as this protein is indispensable for nucleotide …