Identification and in silico screening of biologically active secondary metabolites isolated from Trichoderma harzianum

Mishra, Abhishek; Dixit, Supriya; Ratan, Ved; Srivastava, Mukesh; Trivedi, Shubha Sagar; Srivastava, Yatindra Kumar

doi:10.21276/ap.2018.7.1.9

Cited by 12 publications

(7 citation statements)

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“…Similarly, the BAS of the selected medicinal plant bioactives were evaluated for various biological ligands and enzymes. It is known that if the BAS of a ligand is < −0.50, then it is inactive on that target receptors, likewise, if BAS is −0.50 to 0.00, ligands are moderately active, and if BAS is >0.00, then it is biologically active against human receptor and proteins like GPCRs, ion channels, nuclear receptor, proteases and kinases (Mishra et al, 2018 ). Our results of selected medicinal plant bioactives exhibited biological activities and have a physiological effect.…”

Section: Resultsmentioning

confidence: 99%

Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation

Mondal

Natesh

Salam

et al. 2020

Journal of Biomolecular Structure and Dynamics

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COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARS-CoV-2 are the spike protein (S-protein) and the main protease (M pro ). M pro is required for the maturation of the various polyproteins involved in replication and transcription. S-protein helps the SARS-CoV-2 to enter the host cells through the angiotensin-converting enzyme 2 (ACE2). Since ACE2 is required for the binding of SARS-CoV-2 on the host cells, ACE2 inhibitors and blockers have got wider attention, in addition to S-protein and M pro modulators as potential therapeutics for COVID-19. So far, no specific drugs have shown promising therapeutic potential against COVID-19. The current study was undertaken to evaluate the therapeutic potential of traditional medicinal plants against COVID-19. The bioactives from the medicinal plants, along with standard drugs, were screened for their binding against S-protein, M pro and ACE2 targets using molecular docking followed by molecular dynamics. Based on the higher binding affinity compared with standard drugs, bioactives were selected and further analyzed for their pharmacological properties such as drug-likeness, ADME/ T -test, biological activities using in silico tools. The binding energies of several bioactives analyzed with target proteins were relatively comparable and even better than the standard drugs. Based on Lipinski factors and lower binding energies, seven bioactives were further analyzed for their pharmacological and biological characteristics. The selected bioactives were found to have lower toxicity with a higher GI absorption rate and potent anti-inflammatory and anti-viral activities against targets of COVID-19. Therefore, the bioactives from these medicinal plants can be further developed as phytopharmaceuticals for the effective treatment of COVID-19.

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Section: Resultsmentioning

confidence: 99%

Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation

Mondal

Natesh

Salam

et al. 2020

Journal of Biomolecular Structure and Dynamics

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“…The solubility of a compound predicts the hydrophobicity strength of a compound and is described in coefficient partition (a log P). Compounds with high partition coefficient values will be left in the lipid bilayer membrane to increase the hydrophobicity strength [ 24 ]. The hydrogen bonds formed are related to the number of hydrogen donors and acceptors.…”

Section: Discussionmentioning

confidence: 99%

Essential Oil Compounds of Andaliman (Zanthoxylum acanthopodium DC.) Fruit Varieties and Their Utilization as Skin Anti-Aging Using Molecular Docking

Kintamani

Batubara

Kusmana

et al. 2023

Life

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Exposure to UV/infrared (IR) radiation is the main extrinsic factor that changes skin morphology and affects the increase in reactive oxygen species (ROS) in skin aging. Ten varieties of andaliman (Zanthoxylum acanthopodium DC.) fruit are presumed to have skin anti-aging compounds via an enzyme-inhibition mechanism. This study aims to compare ten essential oils (EOs) of andaliman fruit varieties, group them according to their varieties, and obtain the chemical components that can be used as potential skin anti-aging agents using molecular docking. EOs were isolated by hydrodistillation, and the determination of the chemical compounds was performed using gas chromatography-mass spectrometry (GC-MS). Using the Orange data mining software, a heatmap was used for grouping and showing the abundance of the compounds of ten varieties. Finally, molecular docking was conducted using the software AutoDockTools 1.5.7. There were 97 chemical components in the ten EOs of andaliman fruit varieties, with the main chemical components being geranyl acetate (29.87%) and D-limonene (26.49%), and they were grouped into three clusters. The chemical components that are prospective candidates as skin anti-aging agents are geranyl acetate and D-limonene, found in abundance in the Sihalus variety of andaliman fruit. These can be developed for applications in the pharmaceutical industry.

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“…In general, drugs that have an LD50 value of more than 50 mg/kg drugs are considered to be non-toxic, whereas the ones that have an LD50 value of less than 50 mg/kg are considered to be toxic. [28] In the results from the study, it was observed that the LD50 values for none of the titled compounds ranged between 500 mg/kg and 4000 mg/kg; and since none of them had LD50 values less than 50 mg/kg, they have been shown to be non-toxic in nature. Different toxicity values predicted for the titled compounds have been tabulated inTable S4.…”

Section: Toxicity Predictionmentioning

confidence: 94%

“…Isoniazid, the second‐line treatment for tuberculosis, has been shown to primarily target the InhA protein. However, due to a mutation in the InhA gene, the inhibitory action of the medication isoniazid was diminished over time [28] . Hence we have docked the synthesised compounds 5 a , 5 d , 5 e , 5 I and 5 j with InhA and the results were abridged in Table 5.The 2D and 3D docked view of the compounds was shown in supporting information (Figure S54)and all the docked compounds showed good binding affinity.…”

Section: Computational Studymentioning

confidence: 96%

Benzothiazole‐Hydrazone Chromophores: Synthesis, Solvatochromism, Computational and Antimycobacterial Activity Studies

Basavaraju

Pasha

et al. 2023

ChemistrySelect

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Coumarin and its heterocyclic derivatives have been receiving tremendous attention from synthetic and medicinal chemists owing to their remarkable application in material science as well as pharmacological applications. In the current study, a series of coumarin-coupled benzothiazole hydrazone compounds were synthesized by a two-step process, post which their structural features were investigated with the aid of various spectroscopic techniques. The novel synthesized chromophores displayed an electronic absorption band in a range of 358-428 nm and exhibited a positive solvatochromism character as well as a high molar absorption coefficient in the studied solvents. HOMO-LUMO gap, quantum parameters, and various other pharmacokinetics and ADME-T properties of these compounds were investigated through the computational approach. Biological activity assays revealed that all compounds displayed excellent antibacterial activity compared to the Amoxicillin and have also been studied for their antimycobacterial efficacy against Mycobacterium tuberculosis. Furthermore, molecular docking studies was performed with enoyl-acyl carrier protein reductase (InhA).

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Identification and in silico screening of biologically active secondary metabolites isolated from Trichoderma harzianum

Cited by 12 publications

References 0 publications

Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation

Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation

Essential Oil Compounds of Andaliman (Zanthoxylum acanthopodium DC.) Fruit Varieties and Their Utilization as Skin Anti-Aging Using Molecular Docking

Benzothiazole‐Hydrazone Chromophores: Synthesis, Solvatochromism, Computational and Antimycobacterial Activity Studies

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