{"doi":"10.17615/50ct-kq06","title":"Novel HIV-1 Non-nucleoside Reverse Transcriptase Inhibitor Agents: Optimization of Diarylanilines with High Potency against Wild-Type and Rilpivirine-Resistant E138K Mutant Virus","abstract":"Three series (6, 13, and 14) of new diarylaniline (DAAN) analogues were designed, synthesized, and evaluated for anti-HIV potency, especially against the E138K viral strain with a major mutation conferring resistance to the new-generation non-nucleoside reverse transcriptase inhibitor drug rilpivirine (1b). Promising new compounds were then assessed for physicochemical and associated pharmaceutical properties, including aqueous solubility, log P value, and metabolic stability, as well as predicted lipophilic parameters of ligand efficiency, ligand lipophilic efficiency, and ligand efficiency-dependent lipophilicity indices, which are associated with ADME property profiles. Compounds 6a, 14c, and 14d showed high potency against the 1b-resistant E138K mutated viral strain as well as good balance between anti-HIV-1 activity and desirable druglike properties. From the perspective of optimizing future NNRTI compounds as clinical trial candidates, computational modeling results provided valuable information abo...","journal":null,"year":2020,"id":135374,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":0,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9431,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2020-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":592118,"name":"Na Liu","orcid":"0000-0003-2523-7904","position":1,"is_corresponding":false},{"id":544635,"name":"Bingjie Qin","orcid":null,"position":2,"is_corresponding":false},{"id":32132,"name":"F. Richard Yu","orcid":"0000-0003-1006-7594","position":3,"is_corresponding":false},{"id":244476,"name":"Kuo‐Hsiung Lee","orcid":"0000-0002-6562-0070","position":4,"is_corresponding":false},{"id":419303,"name":"Wei, Lei","orcid":null,"position":5,"is_corresponding":false},{"id":592807,"name":"Dongqin Zhu","orcid":null,"position":6,"is_corresponding":false},{"id":317308,"name":"Weifan Zheng","orcid":"0000-0001-9025-7229","position":7,"is_corresponding":false},{"id":544636,"name":"Chin-Ho Chen","orcid":null,"position":8,"is_corresponding":false},{"id":244470,"name":"Susan L. Morris‐Natschke","orcid":"0000-0003-3772-0063","position":9,"is_corresponding":false},{"id":543891,"name":"Li Huang","orcid":"0000-0003-3910-3982","position":10,"is_corresponding":false},{"id":519381,"name":"Lan Xie","orcid":"0000-0001-5831-8730","position":11,"is_corresponding":false},{"id":105107,"name":"Shibo Jiang","orcid":"0000-0001-8283-7135","position":0,"is_corresponding":true}],"reference_count":0,"raw_metadata":null,"created_at":"2026-07-18T23:16:31.787520Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}