POM analyses of Raltegravir derivatives: a new reflection enlightening the mechanism of HIV-integrase inhibition

Lahsasni, Siham; Hadda, Taïbi Ben; Masand, Vijay H.; Pathan, Naziyanaz B.; Ali, Parvez; Warad, Ismail; Shaheen, Usama; Bader, Ammar; Aljofan, Mohamad

doi:10.1007/s11164-014-1616-7

Cited by 12 publications

(5 citation statements)

References 30 publications

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“…The analyses of the physicochemical properties of the compounds 1–6 by using a bioinformtic POM platform-2018 is necessary and useful to identify the type of pharmacophore sites, to evaluate and to predict hits and their efficacy as leading candidates against various diseases (Al-Maqtari et al., 2017; Youssoufi et al., 2015; Lahsasni et al., 2015). The POM physicochemical calculations considered a partition coefficient (cLogP), aqueous solubility, donor hydrogen-bond, and drug-likeness.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, antibacterial properties and bioinformatics computational analyses of novel 8-hydroxyquinoline derivatives

Rbaa

Jabli

Lakhrissi

et al. 2019

Heliyon

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New heterocyclic derivatives of 8-hydroxyquinoline were prepared and screened as antimicrobial agents. Chemical structures were elucidated and confirmed using different spectroscopic methods such as elemental analysis data, Infrared, Nuclear Magnetic Resonance Spectroscopy. In order to explore their potential biological activity, the “in vitro” antibacterial activity was investigated against [E. coli (ATCC35218), S. aureus (ATCC29213), V. parahaemolyticus (ATCC17802), and P. aeruginosa (ATCC27853)]. The studied compounds exhibited a remarkable antibacterial activity superior to the standard antibiotic (Penicillin G). These new heterocyclic derivatives of 8-hydroxyquinoline, which proved to be potentially effective, can be used as alternative chemical antimicrobial agents applications. It was very interesting to observe that POM (Petra/Osiris/Molinspiration) bioinformatic analyses of the 8-hydroxyquinoline derivative (5) exhibited more important antibacterial activity (MIC = 10−6 mg/mL against V.p and S.a bacteria) and good drug score (DS = 0.71) when compared with Penicillin (DS = 0.33; MIC = 10−3 mg/mL).

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Section: Resultsmentioning

confidence: 99%

Synthesis, antibacterial properties and bioinformatics computational analyses of novel 8-hydroxyquinoline derivatives

Rbaa

Jabli

Lakhrissi

et al. 2019

Heliyon

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“…One of the practical problems associated with synthetic drugs is the existence of various side effects. Shown in Table 2 are results of theoretical toxicity risks of compounds 1 – 7 calculated with the aid of the Petra/Osiris/molinspiration (POM) program [ 32 , 33 , 34 , 35 ]. Our findings reveal that compounds 2 , 4 , 6 and 7 , contrary to compounds 1 , 3 and 5 , are not toxic and can be utilized as therapeutic agents.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Bioactivity, Molecular Docking and POM Analyses of Novel Substituted Thieno[2,3-b]thiophenes and Related Congeners

et al. 2015

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Several series of novel substituted thienothiophene derivatives were synthesized by reacting the synthone 1 with different reagents. The newly synthesized compounds were characterized by means of different spectroscopic methods such as IR, NMR, mass spectrometry and by elemental analyses. The new compounds displayed significant activity against both Gram-positive and Gram negative bacteria, in addition to fungi. Molecular docking and POM analyses show the crucial role and impact of substituents on bioactivity and indicate the unfavorable structural parameters in actual drug design: more substitution doesn’t guaranty more efficiency in bioactivity.

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“…The POM theory, invented by the group of Taibi Ben Hadda in collaboration with the American National Cancer Institute (NCI) and Tunisian-American Association for Cancer Research and Training Foundation (TAACF), led us to real success in the pharmacology and drug design fields [65][66][67][68][69][70][71][72]. Here we treat the coumarin moiety of the selected compounds to clarify the origin of their antiviral activity and to identify their pharmacophore sites according to the POM organigram (Figure 11).…”

Section: Pom Analyses: Identification Of Anti-hiv Pharmacophore Sitesmentioning

confidence: 99%

Recent Progress in Synthesis, POM Analyses and SAR of Coumarin-Hybrids as Potential Anti-HIV Agents—A Mini Review

Suleiman,

Almalki,

Ben Hadda

et al. 2023

Pharmaceuticals

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The human immunodeficiency virus (HIV) is the primary cause of acquired immune deficiency syndrome (AIDS), one of the deadliest pandemic diseases. Various mechanisms and procedures have been pursued to synthesise several anti-HIV agents, but due to the severe side effects and multidrug resistance spawning from the treatment of HIV/AIDS using highly active retroviral therapy (HAART), it has become imperative to design and synthesise novel anti-HIV agents. Literature has shown that natural sources, particularly the plant kingdom, can release important metabolites that have several biological, mechanistic and structural representations similar to chemically synthesised compounds. Certainly, compounds from natural and ethnomedicinal sources have proven to be effective in the management of HIV/AIDS with low toxicity, fewer side effects and affordability. From plants, fungi and bacteria, coumarin can be obtained, which is a secondary metabolite and is well known for its actions in different stages of the HIV replication cycle: protease, integrase and reverse transcriptase (RT) inhibition, cell membrane fusion and viral host attachment. These, among other reasons, are why coumarin moieties will be the basis of a good building block for the development of potent anti-HIV agents. This review aims to outline the synthetic pathways, structure–activity relationship (SAR) and POM analyses of coumarin hybrids with anti-HIV activity, detailing articles published between 2000 and 2023.

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POM analyses of Raltegravir derivatives: a new reflection enlightening the mechanism of HIV-integrase inhibition

Cited by 12 publications

References 30 publications

Synthesis, antibacterial properties and bioinformatics computational analyses of novel 8-hydroxyquinoline derivatives

Synthesis, antibacterial properties and bioinformatics computational analyses of novel 8-hydroxyquinoline derivatives

Synthesis, Bioactivity, Molecular Docking and POM Analyses of Novel Substituted Thieno[2,3-b]thiophenes and Related Congeners

Recent Progress in Synthesis, POM Analyses and SAR of Coumarin-Hybrids as Potential Anti-HIV Agents—A Mini Review

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