Publications by authors named "Mahfuz Ahmed Sakib"

3 Publications

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Identification of potential phytochemicals from against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations.

J Biomol Struct Dyn 2021 Jul 19:1-12. Epub 2021 Jul 19.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo-Ourense Campus, Ourense, Spain.

The outbreak of coronavirus disease (COVID-19) caused by a novel RNA virus emerged at the end of 2019. Most of the patient's symptoms are mild to moderate, and influenza, acute respiratory distress syndrome (ARDS) and multi-organ failure are common. The disease is mild to moderate in most patients and is reported in many cases such as pneumonia, ARDS and multi-organ dysfunction. This study's objective is to evaluate 25 natural compounds from Citrus limon (CL) used by comprehensive molecular docking, density functional theory (DFT) and molecular dynamics analysis against SARS-CoV-2 main protease (M). Among all the experimental compounds, diosmetin has shown the best docking values against the M of SARS-CoV-2 compared to the standard antiviral drug. In DFT calculations, the order associated with biochemical reactivity is as follows: eriodictoyl > quercetin > spinacetin > diosmetin > luteolin > apigenin, whereas the regions of oxygen and hydrogen atoms from the selected isolated compounds are appropriate for electrophilic and nucleophilic attacks, respectively. Also, HOMO-LUMO and global descriptors values indicated a promising result of these compounds. Moreover, a molecular dynamics simulation study revealed the stable conformation and binding pattern in a stimulating environment of natural compounds CL. Considering molecular docking, simulation, and DFT analysis of the selected compounds, notably eriodictoyl, quercetin, and diosmetin showed good potential against SARS-CoV-2 M. Our in silico study revealed promising antiviral activity, which may be considered a potential key factor or a therapeutic target for COVID-19.Communicated by Ramaswamy H. Sarma.
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http://dx.doi.org/10.1080/07391102.2021.1947893DOI Listing
July 2021

Therapeutic Potentials of Fruit (Seed) Reflected into an Array of Pharmacological Assays and Prospective Receptors-Mediated Pathways.

Life (Basel) 2021 Feb 17;11(2). Epub 2021 Feb 17.

Department of Agricultural Sciences, University of Naples Federico II, 80055 Portici, Italy.

(SF), a valuable Bangladeshi fruit, is considered an alternative therapeutic agent. Mainly, seeds are used as nutritional phytotherapy to ease physical and mental status by preventing chronic diseases. Here, we scrutinized the seed's fundamental importance in traditional medicine by following an integrated approach combining in vivo, in vitro, and in silico studies. The SF was fractionated with different solvents, and the ethyl acetate fraction of SF (EaF-SF) was further studied. Mice treated with EaF-SF (200 and 400 mg/kg) manifested anxiolysis evidenced by higher exploration in elevated plus maze and hole board tests. Similarly, a dose-dependent drop of immobility time in a forced swimming test ensured significant anti-depressant activity. Moreover, higher dose treatment exposed reduced exploratory behaviour resembling decreased movement and prolonged sleeping latency with a quick onset of sleep during the open field and thiopental-induced sleeping tests, respectively. In parallel, EaF-SF significantly ( < 0.001) and dose-dependently suppressed acetic acid and formalin-induced pain in mice. Also, a noteworthy anti-inflammatory activity and a substantial ( < 0.01) clot lysis activity (thrombolytic) was observed. Gas chromatography-mass spectrometry (GC-MS) analysis resulted in 49 bioactive compounds. Among them, 12 bioactive compounds with Lipinski's rule and safety confirmation showed strong binding affinity (molecular docking) against the receptors of each model used. To conclude, the seed is a prospective source of health-promoting effects that can be an excellent candidate for preventing degenerative diseases.
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http://dx.doi.org/10.3390/life11020155DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7921944PMC
February 2021

Pharmacological insights on the antidepressant, anxiolytic and aphrodisiac potentials of Aglaonema hookerianum Schott.

J Ethnopharmacol 2021 Mar 3;268:113664. Epub 2020 Dec 3.

Department of Agricultural Sciences, University of Naples Federico II, 80055 Portici, Italy. Electronic address:

Ethnopharmacological Relevance: Aglaonema hookerianum Schott is an ethnomedicinally important plant used to treat a variety of diseases, including sexual and depression-like disorders. However, the scientific basis underlying the aforesaid properties have not been well justified.

Aim Of The Study: The present investigation aimed to investigate the anxiolytic, antidepressant and aphrodisiac potentials of methanol leaves extract of A. hookerianum (MEAH) in Swiss albino mice.

Materials & Methods: Swiss albino mice (20-30 g) were orally administrated with MEAH at the doses ranging from 100 to 400 mg/kg, b.w. The elevated plus maze (EPM) and hole board test (HBT) were performed to determine the anxiolytic activity and the forced swimming test (FST) and tail suspension test (TST) were performed to determine the antidepressant activity of MEAH. Besides, the aphrodisiac activity of MEAH was conducted through the mounting behaviour and orientation behaviour analysis. Diazepam (1 mg/kg, b.w., i.p.) for EPM and HBT; fluoxetine HCl (20 mg/kg, b.w., p.o.) for FST and TST, and sildenafil (5 mg/kg, b.w., p.o.) for the mounting behaviour analysis and orientation behaviour analysis were used as reference drugs.

Results: The administration of the MEAH produced a strong (p < 0.001) dose-dependent anxiolytic effects in both HBT and EPM tests. Likewise, the extract revealed a significant (p < 0.001) reduction in the immobility time in both FST and TST as compared to the control group. Besides, the MEAH also found to possess marked aphrodisiac activity complying several facets such as an increase in the sexual performance at the highest dose (400 mg/kg, p.o.) as well as the orientation toward female mice (p < 0.001) at all tested doses.

Conclusion: Taken together, MEAH can be recommended as a potent source of neuroprotective and a libido-boosting drug candidate for the management of neurological and sexual disorders.
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http://dx.doi.org/10.1016/j.jep.2020.113664DOI Listing
March 2021