{"doi":"10.1039/d1me00122a","title":"Molecular insights into Mmpl3 lead to the development of novel indole-2-carboxamides as antitubercular agents","abstract":"MmpL3. A series of indoles which are known to be MmpL3 inhibitors were docked in the prepared protein and the binding site properties were identified. Based on that, 10 molecules were designed and synthesized and their antitubercular activities evaluated. We identified four hits among which the highest potency candidate possessed a minimum inhibitory concentration (MIC) of 1.56 μM at 2-weeks. Finally, molecular dynamics simulation studies were done with 3b and a previously reported MmpL3 inhibitor to understand the intricacies of their binding in real time and to correlate the experimental findings with the simulation data.","journal":"Molecular Systems Design & Engineering","year":2022,"id":288854,"datarank":0.29188652235829704,"base_score":1.9459101490553132,"endowment":1.9459101490553132,"self_citation_contribution":0.29188652235829704,"citation_network_contribution":0.0,"self_endowment_contribution":0.29188652235829704,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":6,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9578,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2022-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":970008,"name":"Sumit Birangal","orcid":"0000-0001-7129-5748","position":1,"is_corresponding":false},{"id":970009,"name":"Fajeelath Fathima","orcid":"0000-0002-7824-609X","position":2,"is_corresponding":false},{"id":245781,"name":"Helena I. Boshoff","orcid":"0000-0002-4333-206X","position":3,"is_corresponding":false},{"id":19533,"name":"Harriet Forbes","orcid":"0000-0001-6888-2212","position":4,"is_corresponding":false},{"id":970010,"name":"Raghu Chandrashekar Hariharapura","orcid":"0000-0002-6538-7758","position":5,"is_corresponding":false},{"id":970011,"name":"Gautham G. Shenoy","orcid":"0000-0002-1312-6257","position":6,"is_corresponding":false},{"id":970007,"name":"Rajdeep Ray","orcid":"0000-0001-8526-8580","position":0,"is_corresponding":true}],"reference_count":33,"raw_metadata":{"citation_network_status":"fetched"},"created_at":"2026-07-19T00:30:18.766838Z","pmid":"36186547","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":[]}