Quinoline heterocyclic containing plant and marine candidates against drug-resistant Mycobacterium tuberculosis: A systematic drug-ability investigation

Combined Bioinformatics and Combinatorial Chemistry Tools to Locate Drug‐Able Anti‐TB Phytochemicals: A Cost‐Effective Platform for Natural Product‐Based Drug Discovery

“…Thus, such positive intend active compound from both activity and drug-ability is always difficult to locate, while combined SAR and computational analyses are sometimes helpful in this perspective for more success in a clinical trial. [38][39][40] Correspondingly, the SAR analyses in respect to recorded anti-TB activity of four sesquiterpene lactone derivatives, isogoyazensolide (1.5 μg/mL), isocentratherin (3.12 μg/mL), 5-epi-isogoyazensolide (3.12 μg/ mL) and 5-epi-isocentratherin (3.12 μg/mL) indicated that methacrylic acid substituted candidates showed higher activity than the (Z)-2-methylbut-2-enoic acid substituted compound (Figure 5G). Further computational analyses also indicated that isogoyazensolide was comparatively less toxic based on toxicity class (IV) with LD 50 : 1500 mg/kg, while isocentratherin was under class III with LD 50 : 16 mg/kg, respectively.…”

In Silico Identification of Potential Insect Peptides against Biofilm‐Producing Staphylococcus aureus

“…In silico or computer‐aided drug design is a cost‐effective platform for accelerating the drug discovery process using different methods such as finding physicochemical properties, predicting 3‐D structures and docking molecules to target any disease or pathogen. To examine the bioactive peptides′ phylogenetic tree/clustering so as to detect homologous behaviors within the stipulated time and in order to gather more successive results in an experiment [48,57,62,63] . Remarkably, between 2015 and 2019, the Food and Drug Administration (FDA) approved fifteen peptide‐based drugs (approximately 7 % from total approvals) with more than seven peptide‐based candidates currently under clinical trials, which led to the development of peptide‐based antibiofilm drugs [19,61] .…”

“…The phylogenetic tree was generated with thirty‐three insect peptides by Molecular Evolutionary Genetics Analysis_X_10.2.5) software (https://www.mega software.net/). A phylogenetic tree was constructed with the following procedures: statistical method: maximum likelihood (ML), the test of phylogeny: bootstrapping process (500 replications), substitutional mode: Jones‐Taylor‐Thornton model, rating and pattern: uniform rates, data subset treatment: use all sites without gap and deletion, tree inference in ML‐heuristic method: Nearest‐Neighbor‐Interchange with strong branch swap filter and the number of threads: three [49,63] …”

“…To examine the bioactive peptides' phylogenetic tree/clustering so as to detect homologous behaviors within the stipulated time and in order to gather more successive results in an experiment. [48,57,62,63] Remarkably, between 2015 and 2019, the Food and Drug Administration (FDA) approved fifteen peptide-based drugs (approximately 7 % from total approvals) with more than seven peptide-based candidates currently under clinical trials, which led to the development of peptide-based antibiofilm drugs. [19,61] Previously, several peptide classes of antibiotics like vancomycin, nisin A, rifampicin, quinolones with nitroxides combination with several anticancer drugs on a repurposing basis showed effectiveness against biofilm-producing pathogens.…”

Synthesis of Selenyl-Substituted Quinoline Derivatives via Substrate-Controlled Three-Component Domino Reactions

“…Introduction of selenium into organic molecules has recently been the subject of intense research as organoselenium compounds have found widespread applications in the field of drug discovery . Quinoline-containing organoselenium compounds have recently received considerable attention because the quinoline moiety is a well-documented privileged structure in natural products and pharmaceuticals for discovering lead compounds. Among the numerous selenyl-substituted quinoline derivatives, 3-selenoacetyl quinolines are an important class of compounds; much effort has been devoted to the preparation of this compound.…”