In silico profiling of analgesic, antidiarrheal and antihyperglycemic properties of Tetrastigma bracteolatum (Wall.) leaves extract supported by in vivo studies

Islam, Md. Naharul; Devnath, Hiron Saraj; Medha, Maisha Maliha; Biswas, Ritu Porna; Biswas, Nripendra Nath; Biswas, Biswajit; Sadhu, Samir Kumar

doi:10.1007/s13596-022-00641-7

Cited by 4 publications

(2 citation statements)

References 32 publications

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“…NADPH oxidase (NOX5) is a vital enzyme that is responsible for the generation of many reactive oxygen species in the biological system. 5O0X is a receptor of NOX5, and it was already reported by Islam et al for in silico analysis of antioxidant potentials [ 56 ]. Considering this fact, we also took that 5O0X receptor to conduct in silico analysis of antioxidant molecules present in SC extract along with ascorbic acid, a well-known antioxidant.…”

Section: Discussionmentioning

confidence: 99%

Analgesic, Anti-inflammatory, Antipyretic, and In Silico Measurements of Sonneratia caseolaris (L.) Fruits from Sundarbans, Bangladesh

Kundu

Debnath

Devnath

et al. 2022

BioMed Research International

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Sonneratia caseolaris is a widely distributed mangrove plant having much therapeutic importance in traditional medicine. This plant is reported for possessing numerous compounds that are already used for many therapeutic purposes. After finding the presence of antioxidant components in the qualitative antioxidative assay, we went to conduct quantitative tests where the total contents of phenolics, flavonoids, and tannins were estimated as 122 mg GAE/gm, 613 mg QE/gm, and 30 mg GAE/gm, respectively. In DPPH free radical, H2O2, and superoxide radical scavenging assay, the SC50 values were found to be 87, 66, and 192 μg/ml, respectively. In FeCl3 reducing power assay, the RC50 of SC extract and ascorbic acid were 80 and 28 μg/ml, respectively. This extract revealed a significant peripheral analgesic effect in the acetic acid-induced writhing model in mice by reducing the writhing impulse by about 21% and 39% at 250 and 500 mg/kg doses, respectively, and a central analgesic effect in the tail immersion method by elongating the time up to about 22% and 37% at the same doses. In the anti-inflammatory test in mice, this extract reduced the paw edema size over the observed period in a dose-dependent manner. It also showed a significant reduction in the elevated rectal temperature of mice in the observing period in Brewer’s yeast-induced pyrexia model. In silico analysis revealed better binding characteristics of ellagic acid and luteolin among other compounds with various receptors that might be responsible for antioxidative and anti-inflammatory properties. From our observation, we suppose that SC fruits might be a potential source of drug leads for various inflammatory disorders.

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Section: Discussionmentioning

confidence: 99%

Analgesic, Anti-inflammatory, Antipyretic, and In Silico Measurements of Sonneratia caseolaris (L.) Fruits from Sundarbans, Bangladesh

Kundu

Debnath

Devnath

et al. 2022

BioMed Research International

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“…The structure-based virtual screening (SBVS) strategy is the most extensively utilized strategy in in silico drug discovery [65]. SBVS employs evaluating functions to measure the force for non-covalent contacts between ligand and biological target, and it tries to predict the optimum collaboration between two compounds to create a sustainable complex [66]. The benefit of SBVS is that it not only reduces the time but also reduces the expense of screening millions of small compounds [67].…”

Section: Virtual Screeningmentioning

confidence: 99%

Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process

Hasan

Alsaiari

Fakhurji³

et al. 2022

Molecules

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The conventional drug discovery approach is an expensive and time-consuming process, but its limitations have been overcome with the help of mathematical modeling and computational drug design approaches. Previously, finding a small molecular candidate as a drug against a disease was very costly and required a long time to screen a compound against a specific target. The development of novel targets and small molecular candidates against different diseases including emerging and reemerging diseases remains a major concern and necessitates the development of novel therapeutic targets as well as drug candidates as early as possible. In this regard, computational and mathematical modeling approaches for drug development are advantageous due to their fastest predictive ability and cost-effectiveness features. Computer-aided drug design (CADD) techniques utilize different computer programs as well as mathematics formulas to comprehend the interaction of a target and drugs. Traditional methods to determine small-molecule candidates as a drug have several limitations, but CADD utilizes novel methods that require little time and accurately predict a compound against a specific disease with minimal cost. Therefore, this review aims to provide a brief insight into the mathematical modeling and computational approaches for identifying a novel target and small molecular candidates for curing a specific disease. The comprehensive review mainly focuses on biological target prediction, structure-based and ligand-based drug design methods, molecular docking, virtual screening, pharmacophore modeling, quantitative structure–activity relationship (QSAR) models, molecular dynamics simulation, and MM-GBSA/MM-PBSA approaches along with valuable database resources and tools for identifying novel targets and therapeutics against a disease. This review will help researchers in a way that may open the road for the development of effective drugs and preventative measures against a disease in the future as early as possible.

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Comparative antihyperglycemic, analgesic and anti-inflammatory potential of ethanolic aerial root extracts of Ceriops decandra and Ceriops tagal: Supported by molecular docking and ADMET analysis

Biswas¹,

Golder²,

Devnath³

et al. 2023

Heliyon

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In silico profiling of analgesic, antidiarrheal and antihyperglycemic properties of Tetrastigma bracteolatum (Wall.) leaves extract supported by in vivo studies

Cited by 4 publications

References 32 publications

Analgesic, Anti-inflammatory, Antipyretic, and In Silico Measurements of Sonneratia caseolaris (L.) Fruits from Sundarbans, Bangladesh

Analgesic, Anti-inflammatory, Antipyretic, and In Silico Measurements of Sonneratia caseolaris (L.) Fruits from Sundarbans, Bangladesh

Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process

Comparative antihyperglycemic, analgesic and anti-inflammatory potential of ethanolic aerial root extracts of Ceriops decandra and Ceriops tagal: Supported by molecular docking and ADMET analysis

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