FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313396367> ?p ?o ?g. }

• W4313396367 abstract "The latest world malaria report revealed that human deaths caused by malaria are currently on the rise and presently stood at over 627,000 per year. In addition, more than 240 million people have the infection at any given time. These figures make malaria the topmost infectious disease and reiterate the need for continuous efforts for the development of novel chemotherapies. Malaria is an infectious disease caused majorly by the protozoan intracellular parasite Plasmodium falciparum and transmitted by mosquitoes. Reports abound on the central role of falcipains (cysteine protease enzymes) in the catabolism of hemoglobin for furnishing the plasmodium cells with amino acids that they require for development and survival in the hosts. Even though falcipains (FPs) have been validated as drug target molecules for the development of new antimalarial drugs, none of its inhibitory compounds have advanced beyond the early discovery stage. Therefore, there are renewed efforts to expand the collection of falcipain inhibitors. As a result, an interesting finding reported the discovery of a quinolinyl oxamide derivative (QOD) and an indole carboxamide derivative (ICD), with each compound demonstrating good potencies against the two essential FP subtypes 2 (FP-2) and 3 (FP-3). In this study, we utilized microsecond-scale molecular dynamics simulation computational method to investigate the interactions between FP-2 and FP-3 with the quinolinyl oxamide derivative and indole carboxamide derivative. The results revealed that quinolinyl oxamide derivative and indole carboxamide derivative bound tightly at the active site of both enzymes. Interestingly, despite belonging to different chemical scaffolds, they are coordinated by almost identical amino acid residues via extensive hydrogen bond interactions in both FP-2 and FP-3. Our report provided molecular insights into the interactions between FP-2 and FP-3 with quinolinyl oxamide derivative and indole carboxamide derivative, which we hope will pave the way towards the design of more potent and druglike inhibitors of these enzymes and will pave the way for their development to new antimalarial drugs." @default.
• W4313396367 created "2023-01-06" @default.
• W4313396367 creator A5005595395 @default.
• W4313396367 creator A5022497019 @default.
• W4313396367 date "2022-12-19" @default.
• W4313396367 modified "2023-10-14" @default.
• W4313396367 title "Microsecond-long simulation reveals the molecular mechanism for the dual inhibition of falcipain-2 and falcipain-3 by antimalarial lead compounds" @default.
• W4313396367 cites W1964034679 @default.
• W4313396367 cites W1964451754 @default.
• W4313396367 cites W1976957132 @default.
• W4313396367 cites W1981021420 @default.
• W4313396367 cites W2021556766 @default.
• W4313396367 cites W2035627524 @default.
• W4313396367 cites W2038532826 @default.
• W4313396367 cites W2054485847 @default.
• W4313396367 cites W2057477511 @default.
• W4313396367 cites W2079730685 @default.
• W4313396367 cites W2081693079 @default.
• W4313396367 cites W2095719702 @default.
• W4313396367 cites W2117458899 @default.
• W4313396367 cites W2122247250 @default.
• W4313396367 cites W2125677289 @default.
• W4313396367 cites W2140696550 @default.
• W4313396367 cites W2142868265 @default.
• W4313396367 cites W2143287044 @default.
• W4313396367 cites W2147993766 @default.
• W4313396367 cites W2162195017 @default.
• W4313396367 cites W2315328667 @default.
• W4313396367 cites W2549342431 @default.
• W4313396367 cites W2739597482 @default.
• W4313396367 cites W2793365671 @default.
• W4313396367 cites W2888130386 @default.
• W4313396367 cites W2892113269 @default.
• W4313396367 cites W2898432987 @default.
• W4313396367 cites W2948831670 @default.
• W4313396367 cites W2985252692 @default.
• W4313396367 cites W2991151272 @default.
• W4313396367 cites W2999147124 @default.
• W4313396367 cites W3047054427 @default.
• W4313396367 cites W3202287440 @default.
• W4313396367 cites W4200154438 @default.
• W4313396367 doi "https://doi.org/10.3389/fmolb.2022.1070080" @default.
• W4313396367 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36601587" @default.
• W4313396367 hasPublicationYear "2022" @default.
• W4313396367 type Work @default.
• W4313396367 citedByCount "2" @default.
• W4313396367 countsByYear W43133963672023 @default.
• W4313396367 crossrefType "journal-article" @default.
• W4313396367 hasAuthorship W4313396367A5005595395 @default.
• W4313396367 hasAuthorship W4313396367A5022497019 @default.
• W4313396367 hasBestOaLocation W43133963671 @default.
• W4313396367 hasConcept C181199279 @default.
• W4313396367 hasConcept C185592680 @default.
• W4313396367 hasConcept C192527728 @default.
• W4313396367 hasConcept C203014093 @default.
• W4313396367 hasConcept C2776028358 @default.
• W4313396367 hasConcept C2777283782 @default.
• W4313396367 hasConcept C2778048844 @default.
• W4313396367 hasConcept C2778371730 @default.
• W4313396367 hasConcept C2779201268 @default.
• W4313396367 hasConcept C55493867 @default.
• W4313396367 hasConcept C86803240 @default.
• W4313396367 hasConceptScore W4313396367C181199279 @default.
• W4313396367 hasConceptScore W4313396367C185592680 @default.
• W4313396367 hasConceptScore W4313396367C192527728 @default.
• W4313396367 hasConceptScore W4313396367C203014093 @default.
• W4313396367 hasConceptScore W4313396367C2776028358 @default.
• W4313396367 hasConceptScore W4313396367C2777283782 @default.
• W4313396367 hasConceptScore W4313396367C2778048844 @default.
• W4313396367 hasConceptScore W4313396367C2778371730 @default.
• W4313396367 hasConceptScore W4313396367C2779201268 @default.
• W4313396367 hasConceptScore W4313396367C55493867 @default.
• W4313396367 hasConceptScore W4313396367C86803240 @default.
• W4313396367 hasLocation W43133963671 @default.
• W4313396367 hasLocation W43133963672 @default.
• W4313396367 hasLocation W43133963673 @default.
• W4313396367 hasOpenAccess W4313396367 @default.
• W4313396367 hasPrimaryLocation W43133963671 @default.
• W4313396367 hasRelatedWork W1994655645 @default.
• W4313396367 hasRelatedWork W2021750210 @default.
• W4313396367 hasRelatedWork W2085399600 @default.
• W4313396367 hasRelatedWork W2357254822 @default.
• W4313396367 hasRelatedWork W2598756878 @default.
• W4313396367 hasRelatedWork W2611526853 @default.
• W4313396367 hasRelatedWork W2793365671 @default.
• W4313396367 hasRelatedWork W4220872085 @default.
• W4313396367 hasRelatedWork W4313324976 @default.
• W4313396367 hasRelatedWork W4385468233 @default.
• W4313396367 hasVolume "9" @default.
• W4313396367 isParatext "false" @default.
• W4313396367 isRetracted "false" @default.
• W4313396367 workType "article" @default.