Identification of anti-mycobacterial agents against mmpL3: Virtual screening, ADMET analysis and MD simulations

Bhakhar, Kaushikkumar A.; Gajjar, Normi D.; Bodiwala, Kunjan B.; Sureja, Dipen K.; Dhameliya, Tejas M.

doi:10.1016/j.molstruc.2021.130941

Cited by 29 publications

(15 citation statements)

References 35 publications

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“…[18] On the another part, the innovative and green synthetic strategies have given a new era of synthesis of diversely substituted heterocycles. [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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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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“…Molecular modelling using docking [41][42][43][44] has been considered as an important computational tool to predict the binding interactions of the ligands with the active site of protein in search of their mode of action against SARS CoV-2 [45][46][47][48][49][50][51][52]. In this context, we have performed the molecular docking in the search of potent SARS CoV-2 inhibitors using the obtained hypothesis model.…”

Section: Molecular Dockingmentioning

confidence: 99%

Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulations

2022

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In the absence of efficient anti-viral medications, the coronavirus disease 2019 (COVID-19), stemming from severe acute respiratory syndrome coronavirus-2 (SARS CoV-2), has spawned a worldwide catastrophe and global emergency. Amidst several anti-viral targets of COVID-19, spike glycoprotein has been recognized as an essential target for the viral entry into the host cell. In the search of effective SARS CoV-2 inhibitors acting against spike glycoprotein, the virtual screening of 175,851 ligands from the 2020.1 Asinex BioDesign library has been performed using in silico tools like SiteMap analysis, pharmacophore-based screening, molecular docking using different levels of precision, such as high throughput virtual screening, standard precision and extra precision, followed by absorption, distribution, metabolism, excretion and toxicity analysis, and molecular dynamics (MD) simulation. Following a molecular docking study, seventeen molecules (with a docking score of less than − 6.0) were identified having the substantial interactions with the catalytic amino acid and nucleic acid residues of spike glycoprotein at the binding site. In investigations using MD simulations for 10 ns, the hit molecules ( 1 and 2 ) showed adequate compactness and uniqueness, as well as satisfactory stability. These computational research findings have offered a key starting point in the field of design and development of novel SARS CoV-2 entry inhibitors with appropriate drug likeliness. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s11030-022-10394-9.

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“…[9] In the quick search of these agents, virtual screening of compounds has been identified as the most important and innovative approach. [10,11] Several natural products have been reported as the therapeutic agents in treatment and management of SARS CoV-2. [12] Among these, lignan and its derivatives are of utmost importance due to their presence in highly diversified plant species.…”

Section: Introductionmentioning

confidence: 99%

“…Drug repositioning, repurposing, or reprofiling has been considered one of the best approaches to speed up the drug discovery process by identifying a novel therapeutic use of drugs previously approved by USFDA [9] . In the quick search of these agents, virtual screening of compounds has been identified as the most important and innovative approach [10,11] …”

Section: Introductionmentioning

confidence: 99%

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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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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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Identification of anti-mycobacterial agents against mmpL3: Virtual screening, ADMET analysis and MD simulations

Cited by 29 publications

References 35 publications

Comprehensive Coverage on Anti‐mycobacterial Endeavour Reported in 2021

Comprehensive Coverage on Anti‐mycobacterial Endeavour Reported in 2021

Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulations

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

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