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Isoniazid derivative, target, molecular docking, anti tuberculosis

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Isoniazid derivatives have been studied for their anti-tuberculosis activity using molecular docking. Das et al. synthesized isonicotinamide derivatives and performed molecular docking studies to evaluate their binding capacity with the enzyme decaprenylphosphoryl-D-ribose oxidase (DprE1) of M. tuberculosis . In another study, computer-aided drug planning strategies were used to identify the mechanism of action of hits LabMol73, 84, 86, and 93 against M.tb. H37Rv. The targets mycolic acid cyclopropane synthase and pantothenate synthetase were found to be promising for the inhibition of M.tb. H37Rv . Aiswariya et al. tethered benzotriazole with isoniazid and performed docking studies, identifying four derivatives with promising results against the antifungal protein 14 alfa-demethylase . Santoso et al. synthesized isoniazid-isatin hydrazone derivatives and found that compound 7 exhibited the highest antitubercular activity against M. tuberculosis H37Rv. Molecular docking studies showed that hydrogen bonding with Ser94 and pi-pi interaction with Phe41 and/or Phe97 on the InhA active site were important for the antitubercular activity . Rajasekhar et al. identified benzimidazole derivatives as potential antitubercular agents through molecular docking studies, with compounds 1p, 1q, and 1t showing strong binding affinity to the active site of Mycobacterium tuberculosis protein PrpR .

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Open access•Journal Article•DOI Molecular docking and admet studies of benzotriazole derivatives tethered with isoniazid for antifungal activity Aiswariya, S. B. V., Medicharla Sri Satya - Show less +2 more 15 Jul 2022-International Journal of Current Pharmaceutical Research 1 Citations	The paper discusses the synthesis of benzotriazole derivatives tethered with isoniazid for antifungal activity, but it does not mention anything about isoniazid derivatives targeting tuberculosis or molecular docking for anti-tuberculosis activity.
Journal Article•DOI A Rational Approach To Antitubercular Drug Design: Molecular Docking, Prediction Of Adme Properties And Evaluation Of Antitubercular Activity Of Novel Isonicotinamide Scaffold Paramita Das, Anjali Nayak, Sunil S. Menghani, Jithendar Reddy Mandhadi, Padmavathi P. Prabhu - Show less +4 more 10 Jul 2023-Recent Patents on Anti-infective Drug Discovery	The paper discusses the synthesis of isonicotinamide derivatives and their molecular docking with the enzyme DprE1 of M. tuberculosis. The derivatives showed anti-tuberculosis activity.
Journal Article•DOI Exploration of potential inhibitors for tuberculosis via structure-based drug design, molecular docking, and molecular dynamics simulation studies. Sreerama Rajasekhar, Ramanathan Karuppasamy, Kaushik Chanda - Show less +2 more 15 Sep 2021-Journal of Computational Chemistry 16 Citations	The paper does not mention an isoniazid derivative specifically, but it does mention that benzimidazole derivatives such as 1p, 1q, and 1t could be potent and selective antitubercular agents.
Open access•Journal Article•DOI Isoniazid-Isatin Hydrazone Derivatives: Synthesis, Antitubercular Activity and Molecular Docking Studies Mardi Santoso, Muhammad Riza Ghulam Fahmi, Yehezkiel Steven Kurniawan, Taslim Ersam, Sri Fatmawati, Fahimah Martak, Arif Fadlan - Show less +6 more 13 Oct 2021-TRENDS IN THE SCIENCES 2 Citations	The paper discusses the synthesis of isoniazid-isatin hydrazone derivatives and their antitubercular activity. Molecular docking was used to study the interaction of these derivatives with the InhA receptor.
Open access•Posted Content•DOI Target fishing e modelagem molecular de nitroheteroarilchalconas com potente atividade antituberculose 06 Jun 2023	The paper does not mention an isoniazid derivative or its molecular docking. The paper is about computer-aided drug planning strategies for anti-tuberculosis drugs.

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Molecular docking of mycobacterium tuberculosis using lnhA ligand, DHFR ligand and KatGnligand?5 answersMolecular docking studies have been conducted on Mycobacterium tuberculosis using various ligands. The InhA protein has been targeted by N-alkylated indole derivatives, showing promising inhibitory potential. Additionally, the Rv1250 protein from M. tuberculosis has been computationally modeled and docked with the specific Isoniazid ligand, indicating the possibility of designing novel enzyme inhibitors to combat tuberculosis pathogenesis. Furthermore, the MPB83 protein from Mycobacterium bovis has been studied for its binding to integrins, shedding light on potential pathogenic mechanisms of bovine tuberculosis in humans through molecular docking. These studies collectively highlight the significance of molecular docking in exploring interactions between Mycobacterium tuberculosis and various ligands to develop potential therapeutic interventions.

Isonazid towards m spegmatis4 answersIsoniazid is active against Mycobacterium smegmatis (M. smegmatis). It is a nonpathogenic and fast-growing species within the Mycobacterium genus. M. smegmatis has been used as a model bacterium for mycobacterial research, including the study of isoniazid and other tuberculosis drugs. In contrast, isoniazid is becoming less effective against Mycobacterium tuberculosis (M. tuberculosis) due to drug resistance. However, pyridomycin, a compound produced by Dactylosporangium fulvum, has shown specific cidal activity against mycobacteria, including isoniazid-resistant clinical isolates of M. tuberculosis. Pyridomycin inhibits mycolic acid synthesis in M. tuberculosis by targeting the NADH-dependent enoyl-(Acyl-Carrier-Protein) reductase InhA, which is also the target of isoniazid. Therefore, pyridomycin offers a potential alternative for the treatment of tuberculosis, particularly in cases of isoniazid resistance.

Isoniazid derivative, target, molecular docking5 answersIsoniazid derivatives have been studied extensively in the context of antitubercular activity and molecular docking. Several papers have reported the synthesis and evaluation of isoniazid-based compounds for their antimycobacterial activities. Gollagani Vijaya Bhavani et al. designed and synthesized pyridinium salts derived from isoniazid, which showed exceptional antimycobacterial activities and good binding affinities with the target oxidoreductase DprE1 enzyme. Mardi Santoso et al. investigated the synthesis of isoniazid-isatin hydrazone derivatives and their in vitro antitubercular activity. Molecular docking studies revealed the importance of hydrogen bonding and pi-pi interactions for the antitubercular activity of these compounds. Aiswariya et al. explored the synthesis of benzotriazole derivatives tethered with isoniazid and their potential antifungal activity. Rigid docking studies showed good binding affinities between the compounds and the antifungal protein. A. S. Rathod et al. described the synthesis of isoniazid derivatives via Betti's reaction and evaluated their antitubercular activity. Docking studies were performed to interpret the results and understand the binding of the compounds with the target enzyme. S. Ramachandran et al. synthesized azetidinone derivatives and performed molecular docking studies. The results indicated that these compounds showed antitubercular activity through interactions with the enoyl-acyl carrier protein reductase enzyme.

What TB genes are the targets in diagnosis?4 answersThe potential diagnostic targets for tuberculosis (TB) include AKT1, TP53, EGF, ARF1, CD274, and PRKCZ. Other genes that can distinguish active TB from other lung diseases and predict reactivation TB include CD274, CEACAM1, CR1, FCGR1A/B, IFITM1, IRAK3, LILRA6, MAPK14, and PDCD1LG2. For extrapulmonary TB (EPTB), the gene targets mpb64 and IS6110 have been identified as potential diagnostic markers. In addition, the hub genes CTLA4, GZMB, GZMA, and PRF1 have been associated with TB infection and may serve as molecular targets for TB treatment. Furthermore, OAS1, IFIT1, and IFIT3 have been identified as upregulated genes in PTB patients and can be used for the diagnosis of active PTB. These genes, along with others, provide insights into the pathogenesis of TB and offer potential targets for diagnostic and therapeutic interventions.

What is the most effective drug for the treatment of tuberculosis?5 answersThe most effective drug for the treatment of tuberculosis is not explicitly mentioned in the abstracts provided. However, the abstracts discuss various drugs used in the treatment of tuberculosis, including isoniazid, rifampicin, levofloxacin, moxifloxacin, bedaquiline, delamanid, linezolid, and others. These drugs are recommended by the World Health Organization (WHO) for the treatment of drug-resistant tuberculosis. Additionally, the abstracts mention the importance of using a combination of bactericidal and sterilizing drugs to prevent the development of resistance and avoid relapse. Furthermore, a study suggests that xanthoangelol I (XAI) may be a potent inhibitor of Mycobacterium tuberculosis KasA, which could be a potential target for tuberculosis treatment. Overall, the choice of the most effective drug for tuberculosis treatment depends on the specific characteristics of the patient's condition and the drug susceptibility of the Mycobacterium tuberculosis strain.

What are the steps involved in target preparation for molecular docking studies?5 answersTarget preparation for molecular docking studies involves several steps. First, the target protein is carefully prepared by deleting ligands coupled with the receptor-ligand complex. Next, molecular insertion studies are conducted to identify the binding sites between the target protein and different chelating agents. After that, the protein receptors and their ligands are searched and converted to AutoDock format using an integrated instrument that automates data pre-processing for molecular docking. Additionally, global sampling is carried out using macromolecular docking software to generate protein compounds. These compounds are then screened using scoring functions to filter out most of them. Second molecular docking is performed on the remaining compounds, followed by clustering and second-round screening using a designed scoring function. Finally, the binding free energy of the protein is calculated to determine the molecules with the highest binding affinity.

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