QSAR and molecular docking studies of indole-based analogs as HIV-1 attachment inhibitors

Hdoufane, Ismail; Stoycheva, Joanna; Tadjer, Alia; Villemin, Didier; Najdoska-Bogdanov, Menče; Bogdanov, Jane; Cherqaoui, Driss

doi:10.1016/j.molstruc.2019.05.056

Cited by 14 publications

(5 citation statements)

References 45 publications

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“…Indole derivatives have the ability to act on various enzymes and receptors, inclusive of efflux pump, topoisomerase, transcriptase, integrase, protease, pyruvate kinase, histone deacetylase, histone acetyltransferases, proviral insertion site in Moloney murine leukemia virus, filamentous temperature-sensitive protein Z, and tubulin. [6] Accordingly, indole derivatives possess diverse biological and pharmacological properties such as antibacterial, [7,8] anticancer, [9,10] antifungal, [11,12] antileishmanial, [13,14] antihepatitis virus C (HCV), [15,16] anti-HIV, [17,18] antitubercular, [19,20] and antimalarial [21,22] activities. Many indole derivatives such as osimertinib, panobinostat lactate, and anlotinib dihydrochloride ( Figure 1) have already been used in clinics for the treatment of various diseases, revealing that indole derivatives play a critical role for the discovery of new drugs.…”

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confidence: 99%

The antimalarial activity of indole alkaloids and hybrids

Sun

et al. 2020

Archiv der Pharmazie

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Malaria, caused by the genus Plasmodium, remains a global public health concern. It is estimated by the World Health Organization that over 40% of the world's population lives in areas at risk for malarial transmission, and around half a million people succumb to this infectious disease annually, which is related to the rapid spread of drug-resistant parasite strains. Indole derivatives, which possess broadspectrum pharmacological properties, play a crucial role in the discovery of new drugs. Many indole derivatives exhibited potential in vitro and in vivo activity against both drug-sensitive and drug-resistant malaria, suggesting that the indole moiety is a useful template for the development of novel antimalarial agents.

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confidence: 99%

The antimalarial activity of indole alkaloids and hybrids

Sun

et al. 2020

Archiv der Pharmazie

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“…[ 147 ]. Therefore, it got high attention to the development of new synthetic methods and the confirmation of their pharmacological activities involving anti-cancer [ 148 , 149 ], anti-inflammatory, anti-oxidative [ 150 ], anti-histamines [ 151 ], anti-HIV [ 152 ], anti-microbial [ 153 ] and cardiovascular [ 154 ].…”

Section: An Overview Of Heterocycles Containing Nitrogen As Possible mentioning

confidence: 99%

“…Compounds 6-bromo-5-nitroquinoline (152) and 6,8-diphenylquinoline (153) showed the highest anti-proliferative activity as compared to the 5-fluorouracil (5-FU) as reference drug. Furthermore, compound (152) has been detected as a potential apoptotic activity inducer [189]. that of standard.…”

Section: Introduction To Synthesis Of Quinoline and Its Derivativesmentioning

confidence: 99%

Recent investigations into synthesis and pharmacological activities of phenoxy acetamide and its derivatives (chalcone, indole and quinoline) as possible therapeutic candidates

2021

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Graphical abstract Medicinal chemistry can rightfully be regarded as a cornerstone in the public health of our modern society that combines chemistry and pharmacology with the aim of designing and developing new pharmaceutical compounds. For this purpose, many chemical techniques as well as new computational chemistry applications are used to study the utilization of drugs and their biological effects. In the biological interface, medicinal chemistry constitutes a group of interdisciplinary sciences, as well as controlling its organic, physical and computational pillars. Therefore, medicinal chemists working to design an integrated and developing system that portends an era of novel and safe tailored drugs either by synthesizing new pharmaceuticals or to improving the processes by which existing pharmaceuticals are made. It includes researching the effects of synthetic, semi-synthetic and natural biologically active substances based on molecular interactions in terms of molecular structure with triggered functional groups or the specific physicochemical properties. The present work focuses on the literature survey of chemical diversity of phenoxy acetamide and its derivatives (Chalcone, Indole and Quinoline) in the molecular framework in order to get complete information regarding pharmacologically interesting compounds of widely different composition. From a biological and industrial point of view, this literature review may provide an opportunity for the chemists to design new derivatives of phenoxy acetamide and its derivatives that proved to be the successful agent in view of safety and efficacy to enhance life quality.

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“…In this context, the designs of novel candidates with enhanced pharmacokinetic properties, better activity profiles, and new therapies to combat HIV drug resistance are vital. These stringent requirements have been addressed by using various computational techniques, such as quantitative structure-activity relationships (QSAR) [ 12 , 13 , 14 , 15 ], pharmacophore modelling [ 16 , 17 ], molecular docking [ 15 , 18 , 19 ], molecular dynamics simulation [ 15 , 20 , 21 ], etc. These approaches have generated considerable interest by reducing the time required for preclinical evaluation, clinical trials, as well as costs and resources.…”

Section: Introductionmentioning

confidence: 99%

Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach

Crisan

Bora

2021

Life

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The human immunodeficiency virus type 1 (HIV-1), one of the leading causes of infectious death globally, generates severe damages to people’s immune systems and makes them susceptible to serious diseases. To date, there are no drugs that completely remove HIV from the body. This paper focuses on screening 224,205 natural compounds of ZINC15 NPs subset to identify those with bioactivity similar to non-nucleoside reverse transcriptase inhibitors (NNRTIs) as promising candidates to treat HIV-1. To reach the goal, an in silico approach involving 3D-similarity search, ADMETox, HIV protein-inhibitor prediction, docking, and MM-GBSA free-binding energies was trained. The FDA-approved HIV drugs, efavirenz, etravirine, rilpivirine, and doravirine, were used as queries. The prioritized compounds were subjected to ADMETox, docking, and MM-GBSA studies against HIV-1 reverse transcriptase (RT). Lys101, Tyr181, Tyr188, Trp229, and Tyr318 residues and free-binding energies have proved that ligands can stably bind to HIV-1 RT. Three natural products (ZINC37538901, ZINC38321654, and ZINC67912677) containing oxan and oxolan rings with hydroxyl substituents and one (ZINC2103242) having 3,6,7,8-tetrahydro-2H-pyrido[1 ,2-a]pyrazine-1,4-dione core exhibited comparable profiles to etravirine and doravirine, with ZINC2103242 being the most promising anti-HIV candidate in terms of drug metabolism and safety profile. These findings may open new avenues to guide the rational design of novel HIV-1 NNRTIs.

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QSAR and molecular docking studies of indole-based analogs as HIV-1 attachment inhibitors

Cited by 14 publications

References 45 publications

The antimalarial activity of indole alkaloids and hybrids

The antimalarial activity of indole alkaloids and hybrids

Recent investigations into synthesis and pharmacological activities of phenoxy acetamide and its derivatives (chalcone, indole and quinoline) as possible therapeutic candidates

Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach

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