Structure-activity relationship, molecular docking, and molecular dynamic studies of diterpenes from marine natural products with anti-HIV activity

Prediction of antiviral activity, cytotoxicity risks and molecular docking against HIV of constituents from marine algae

“…Name Energy [kcal.mol - VonRanke and collaborators [17] in an in silico study with diterpenes from seaweeds, they also showed possible inhibitory activity of reverse transcriptase, corroborating the above results. Furthermore, Besednova et al [18] under review lists several metabolites from seaweed with activity on various HIV targets.…”

Advanced Methods for Natural Products Discovery: Bioactivity Screening, Dereplication, Metabolomics Profiling, Genomic Sequencing, Databases and Informatic Tools, and Structure Elucidation

“…The core structure and a free carboxylic acid group were identified as relevant for inhibitory activity by SAR analysis and docking simulation. vonRanke et al [ 425 ] reported SAR, molecular docking, and molecular dynamic studies of ten diterpenes with anti-HIV activity that were previously isolated from marine algae and octocorals. In the SAR analysis, descriptors such as cLogP (octanol–water partition coefficient), PSA (polar surface area), LUMO (lowest unoccupied molecular orbital energy), and GAP HOMO-LUMO (energy difference between the HOMO and LUMO) were identified, associating the anti-HIV activity of five diterpenes with possible action on the reverse transcriptase allosteric site.…”

“…The fragment library of NP was made freely available, and in Figure 13, some representative examples of this library are shown. Recently, several works have been published using QSAR modeling to predict biological activities [409,410,[414][415][416][417][418][419][420][421][422][423] or estimate absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties [424,425] of NP, with special emphasis on MNP. The GDB4c database is a useful resource for similarity and pharmacophore searching based on known NPs and is available for download at www.gdb.unibe.ch (accessed on 18 January 2023).…”

“…The GDB4c database is a useful resource for similarity and pharmacophore searching based on known NPs and is available for download at www.gdb.unibe.ch (accessed on 18 January 2023). An angle-based macrocycle conformational sampling method was explored by Wang et al [411] using crystal structures of 37 polyketides with 9−22 rotatable Recently, several works have been published using QSAR modeling to predict biological activities [409,410,[414][415][416][417][418][419][420][421][422][423] or estimate absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties [424,425] of NP, with special emphasis on MNP. The GDB4c database is a useful resource for similarity and pharmacophore searching based on known NP and is available for download at www.gdb.unibe.ch (accessed on 18 January 2023).…”

Antiviral Potential of Algal Metabolites—A Comprehensive Review

“…These studies have focused almost entirely on the brown algae order Dictyotales and more particularly on species of the genus Dictyota [ 143 ]. Several in vitro tests have shown that diterpenes from Dictyota seaweed are very effective against HIV [ 144 ]. These include diterpenes from D. menstrualis [ 145 , 146 , 147 ], D. pfaffii [ 148 , 149 ], D. friabilis [ 150 ] and D. plectens [ 151 ].…”