Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites

Berredjem, Malika; Bouzina, Abdeslem; Bahadi, Rania; Bouacida, Sofiane; Rastija, Vesna; Djouad, Seif‐Eddine; Sothea, Tan Ouk; Almalki, Faisal A.; Hadda, Taïbi Ben; Aissaoui, Mohamed

doi:10.1016/j.molstruc.2021.131886

Cited by 16 publications

(2 citation statements)

References 52 publications

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“…Now, it becomes easier, by using the POM (Petra/Osiris/Molinspiration) Theory, to identify and to optimize most of the antibacterial [40] , [41] , [42] , [43] , [44] , [45] , [46] , [47] , [48] , [49] , antifungal [50] , [51] , [52] , antiviral [53] , [54] , [55] , antiparasital [ 56 , 57 ], and antitumor [58] , [59] , [60] pharmacophore sites, one by one, on the basis of their different physico-chemical parameters and their different electronic charge repartition of corresponding heteroatoms. This young POM Theory was extended to other various and different biotargets [ 61 , 62 ].…”

Section: Resultsmentioning

confidence: 99%

Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity

Chalkha

Nakkabi

Hadda

et al. 2022

Journal of Molecular Structure

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Section: Resultsmentioning

confidence: 99%

Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity

Chalkha

Nakkabi

Hadda

et al. 2022

Journal of Molecular Structure

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“…The theory of POM (Petra/Osiris/Molinspiration) analyses was developed by a group at Taibi Ben Hadda in collaboration with the American NCI and TAACF and has led to real success in pharmacology and the drug design field. By using the theory of POM (Petra/Osiris/Molinspiration) analyses, it is now easier to identify and optimize most of the antibacterial [ 76 ], antifungal [ 77 ], antiviral [ 78 ], antiparasital [ 79 ] and antitumor [ 80 ] pharmacophore sites, one by one, on the basis of the different physico-chemical parameters and their different electronic charge repartition of corresponding heteroatoms. Moreover, the theory of POM analyses has been extended, with success, to other diverse and different biotargets [ 81 ].…”

Section: Methodsmentioning

confidence: 99%

Design, Synthesis, In Silico and POM Studies for the Identification of the Pharmacophore Sites of Benzylidene Derivatives

et al. 2023

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Due to the uneven distribution of glycosidase enzyme expression across bacteria and fungi, glycoside derivatives of antimicrobial compounds provide prospective and promising antimicrobial materials. Therefore, herein, we report the synthesis and characterization of six novel methyl 4,6-O-benzylidene-α-d-glucopyranoside (MBG) derivatives (2–7). The structures were ascertained using spectroscopic techniques and elemental analyses. Antimicrobial tests (zone of inhibition, MIC and MBC) were carried out to determine their ability to inhibit the growth of different Gram-positive, Gram-negative bacteria and fungi. The highest antibacterial activity was recorded with compounds 4, 5, 6 and 7. The compounds with the most significant antifungal efficacy were 4, 5, 6 and 7. Based on the prediction of activity spectra for substances (PASS), compounds 4 and 7 have promising antimicrobial capacity. Molecular docking studies focused on fungal and bacterial proteins where derivatives 3 and 6 exhibited strong binding affinities. The molecular dynamics study revealed that the complexes formed by these derivatives with the proteins L,D-transpeptidase Ykud and endoglucanase from Aspergillus niger remained stable, both over time and in physiological conditions. Structure–activity relationships, including in vitro and in silico results, revealed that the acyl chains [lauroyl-(CH3(CH2)10CO-), cinnamoyl-(C6H5CH=CHCO-)], in combination with sugar, were found to have the most potential against human and fungal pathogens. Synthetic, antimicrobial and pharmacokinetic studies revealed that MBG derivatives have good potential for antimicrobial activity, developing a therapeutic target for bacteria and fungi. Furthermore, the Petra/Osiris/Molinspiration (POM) study clearly indicated the presence of an important (O1δ−----O2δ−) antifungal pharmacophore site. This site can also be explored as a potential antiviral moiety.

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Hydroxytriazenes incorporating sulphonamide derivatives: evaluation of antidiabetic, antioxidant, anti-inflammatory activities, and computational study

et al. 2022

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Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites

Cited by 16 publications

References 52 publications

Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity

Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity

Design, Synthesis, In Silico and POM Studies for the Identification of the Pharmacophore Sites of Benzylidene Derivatives

Hydroxytriazenes incorporating sulphonamide derivatives: evaluation of antidiabetic, antioxidant, anti-inflammatory activities, and computational study

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