Recent advancements and developments in search of anti-tuberculosis agents: A quinquennial update and future directions

Dhameliya, Tejas M.; Bhakhar, Kaushikkumar A.; Gajjar, Normi D.; Patel, Krupa A.; Devani, Aanal A.; Hirani, Rajvi V.

doi:10.1016/j.molstruc.2021.131473

Cited by 31 publications

(25 citation statements)

References 344 publications

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“…Several heterocycles have been reported as anti‐infectious agents against pathogemic microorganisms[ 55 , 56 , 57 , 58 , 59 ] with their greener synthesis. [ 60 , 61 , 62 , 63 ] Following this, heterocyclic ligands such as savinin and cleistantoxin showed the inhibition of papain‐like protease (PDB ID: 6W6Y) with docking scores of −8.05 and −7.66, respectively, which are superior to the remdesivir (docking score of −7.37).…”

Section: Resultsmentioning

confidence: 99%

In‐silico Computational Investigations of AntiViral Lignan Derivatives as Potent Inhibitors of SARS CoV‐2

Sureja¹,

Shah²,

Gajjar³

et al. 2022

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Due to alarming outbreak of pandemic COVID‐19 in recent times, there is a strong need to discover and identify new antiviral agents acting against SARS CoV‐2. Among natural products, lignan derivatives have been found effective against several viral strains including SARS CoV‐2. Total of twenty‐seven reported antiviral lignan derivatives of plant origin have been selected for computational studies to identify the potent inhibitors of SARS CoV‐2. Molecular docking study has been carried out in order to predict and describe molecular interaction between active site of enzyme and lignan derivatives. Out of identified hits, clemastatin B and erythro‐strebluslignanol G demonstrated stronger binding and high affinity with all selected proteins. Molecular dynamics simulation studies of clemastin B and savinin against promising targets of SARS CoV‐2 have revealed their inhibitory potential against SARS CoV‐2. In fine, in‐silico computational studies have provided initial breakthrough in design and discovery of potential SARS CoV‐2 inhibitors.

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Section: Resultsmentioning

confidence: 99%

In‐silico Computational Investigations of AntiViral Lignan Derivatives as Potent Inhibitors of SARS CoV‐2

Sureja¹,

Shah²,

Gajjar³

et al. 2022

ChemistrySelect

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“…[19][20][21] Towards the on-going research endeveour on anti-TB agents, [22][23][24][25][26][27][28][29] recently we have reported the quinquennial account of diverse scaffolds in search of agents having anti-TB profile reported during 2016-2020. [30] In this review, we have shed light on candidates having anti-TB activity (minimum inhibitory concentration, MIC or hald maximal inhibitory concentrationm IC 50 of 20 μg/mL or μM) reported during 2021 retrieved through Sci-Finder [31] to educate the reader of the present work to update with the on-going trends on design of newly identified anti-tubercular agents.…”

Section: Diverse Scaffolds Reported For Anti-tb Activitymentioning

confidence: 99%

Comprehensive Coverage on Anti‐mycobacterial Endeavour Reported in 2021

et al. 2022

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Tuberculosis (TB) has been the highly contagious airborne disease caused by Mycobacterium tuberculosis and the major leading infectious disease with the higher upsurge of morbidity and mortality. Owing to problems in the current regimen for TB and emergence of drug resistance strains, there is a strong necessity for development of new anti-TB drugs with better efficacy, reduced duration of action, along with improved patient compliance. Towards this, the scaffolds reported in 2021 with anti-tubercular activity such as benzofuran, benzothiazinone, benzimidazoles, indole, piperidine, piperazine, pyrazole, pyridine, pyrimidine, pyrrolidine, quinoxaline, triazole, etc. have been critically reviewed along with their structureactivity relationships, mode of actions with anticipations of intuitions to design the newer anti-mycobacterial scaffolds.The present work provide the organized coverage of diversified scaffolds with anti-tubercular profile reported in 2021 along with the insightful discussion on their merits and demerits. The mode of anti-tubercular action against Mycobacterium tuberculosis strains have been presented keeping in mind the novel drug candidates against drug resistant strains [a] Dr.

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“…Introspection of the recent trend on discovery of anti-TB agents highlighted the importance of several N-containing heterocyclic scaffolds [6][7][8] for their anti-TB activities. [9][10][11] Benzazoles including benzothiazoles, [12] benzimidazole, [13,14] and benzoxazole [15] have been recognized as important pharmacophoric features for anti-mycobacterial activity. Further, plethora of compounds bearing amide or carboxamides moieties have been reported for anti-TB activity.…”

Section: Designmentioning

confidence: 99%

Indole‐2‐carboxamides as New Anti‐Mycobacterial Agents: Design, Synthesis, Biological Evaluation and Molecular Modeling against mmpL3

Bhakhar¹,

Vaghela²,

Varakala

et al. 2022

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Tuberculosis (TB), an airborne disease caused by Mycobacterium tuberculosis, has infected millions of people and been responsible for their deaths. Toward the anti‐TB endeavor, the synthesis of total twenty‐four indole‐2‐carboxamide derivatives as potent anti‐TB agents have been carried out using CDI‐mediated amidation. The biological evaluation against H37Rv revealed compounds 5d, 5e and 5u with MICs in the range of 3.125‐12.5 μg/mL using MABA assay. Further, compound 5u was tested against RAW 264.7 cell by MTT assay and showed 32 % growth inhibitions. The structure activity relationship of the indole‐2‐carboxamides has been established for antimycobacterial activity. The physicochemical properties and ADMET parameters of the 5d, 5e and 5u using pKCSM and SwissADME revealed their suitability as promising drug candidates. Molecular docking studies using AutoDock Vina revealed binding of 5u with the catalytic site of mmpL3 (PDB ID: 6AJG). The MD simulations of the most active compound 5u using GROMACS 2020.1 revealed its stability at the protein active site. Further optimization of indole‐2‐carboxamies may reveal the potentiation of identified anti‐mycobacterial drug candidates.

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Recent advancements and developments in search of anti-tuberculosis agents: A quinquennial update and future directions

Cited by 31 publications

References 344 publications

In‐silico Computational Investigations of AntiViral Lignan Derivatives as Potent Inhibitors of SARS CoV‐2

In‐silico Computational Investigations of AntiViral Lignan Derivatives as Potent Inhibitors of SARS CoV‐2

Comprehensive Coverage on Anti‐mycobacterial Endeavour Reported in 2021

Indole‐2‐carboxamides as New Anti‐Mycobacterial Agents: Design, Synthesis, Biological Evaluation and Molecular Modeling against mmpL3

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