Structural insights into the origin of phosphoinositide 3-kinase inhibition

S Hariri, B Rasti, M Mirpour, G Vaghar-Lahijani… - Structural Chemistry, 2020 - Springer
Class I phosphoinositide 3-kinases (PI3Ks) are currently considered as significant targets for
the development of novel pharmaceuticals to treat cancers and inflammatory diseases …

Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions

SC Ja'afaru, A Uzairu, VK Mishra, MS Sallau… - Molecular …, 2024 - Taylor & Francis
Schistosomiasis, a neglected tropical disease caused by flatworms of the Schistosoma
genus, can lead to severe health complications such as Hepatosplenomegaly, intestinal …

Proteochemometric method for pic50 prediction of flaviviridae

D Singh, A Mahadik, S Surana… - BioMed Research …, 2022 - Wiley Online Library
Viruses remain an area of concern despite constant development of antiviral drugs and
therapies. One of the contributors is the Flaviviridae family of viruses causing diseases that …

Exploring the origin of phosphodiesterase inhibition via proteochemometric modeling

B Rasti, N Schaduangrat, SS Shahangian… - RSC …, 2017 - pubs.rsc.org
The phosphodiesterase (PDE) superfamily, including all PDE families and subfamilies, are
often implicated in diverse physiological disorders thereby making their selective inhibition …

Probing the origin of dihydrofolate reductase inhibition via proteochemometric modeling

S Hariri, JB Ghasemi, F Shirini… - Journal of …, 2019 - Wiley Online Library
Dihydrofolate reductase (DHFR) is an essential enzyme in the folate metabolism pathway
and an important target of antineoplastic, antimicrobial, antiprotozoal, and antiinflammatory …

A novel proteochemometrics model for predicting the inhibition of nine carbonic anhydrase isoforms based on supervised Laplacian score and k-nearest neighbour …

E Nazarshodeh, R Sheikhpour… - SAR and QSAR in …, 2018 - Taylor & Francis
Carbonic anhydrases (CAs) are essential enzymes in biological processes. Prediction of the
activity of compounds towards CA isoforms could be evaluated by computational techniques …

Proteochemometric modeling of the origin of thymidylate synthase inhibition

B Rasti, SS Shahangian - Chemical Biology & Drug Design, 2018 - Wiley Online Library
Due to its crucial role in DNA synthesis, thymidylate synthase (TS) has been considered as a
potential therapeutic target. Inhibition of the enzyme is a promising strategy for the treatment …

New insights into the selective inhibition of the β-carbonic anhydrases of pathogenic bacteria Burkholderia pseudomallei and Francisella tularensis: a …

B Rasti, S Mazraedoost, H Panahi, M Falahati, F Attar - Molecular Diversity, 2019 - Springer
Nowadays, antibiotic resistance has turned into one of the most important worldwide health
problems. Biological end point of critical enzymes induced by potent inhibitors is recently …

Quantitative Characterization of the Chemical Space Governed by Human Carbonic Anhydrases and selenium-containing derivatives of solfonamides

B Rasti - Brazilian Journal of Pharmaceutical Sciences, 2022 - SciELO Brasil
Due to the fact that different isoforms of carbonic anhydrase play distinct physiological roles,
their diseases/disorders involvement are different as well. Involvement in major disorders …

Probing the chemical interaction space governed by 4-aminosubstituted benzenesulfonamides and carbonic anhydrase isoforms

B Rasti, YE Heravi - Research in Pharmaceutical Sciences, 2018 - journals.lww.com
Isoform diversity, critical physiological roles and involvement in major diseases/disorders
such as glaucoma, epilepsy, Alzheimer's disease, obesity, and cancers have made carbonic …