<i>In-silico</i> anti-inflammatory potential of guaiane dimers from <i>Xylopia vielana</i> targeting COX-2

Hassan, Syed Shams ul; Zhang, Weidong; Jin, Hui‐Zi; Basha, Syed Hussain; Priya, Swati

doi:10.1080/07391102.2020.1815579

Cited by 50 publications

(39 citation statements)

References 38 publications

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“…Figure 4b represents oral bioavailability radar chart for the designed compound 39g which relied on the 6 important physicochemical properties as displayed on the chart. All the designed compounds and the standard drug proved to exhibit a good physiochemical profile because their predicted parameters lied within the limit [14].…”

Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 94%

“…Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties and other pharmacokinetics parameters are critical attributes and stages for any compound to pass through prior to be optimized and developed as drug candidates which must be carefully investigated [14]. In the present study, Swis-sADME (http://www.swissadme.ch/index.php), admet-SAR 2.0 (http://lmmd.ecust.edu.cn/admetsar2), pkCSM (http://biosig.unimelb.edu.au/pkcsm/prediction), and Molinspiration (https://www.molinspiration.com/cgibin/properties) were procured as online web tools/ software to predict the ADMET/pharmacokinetics properties, profile the physicochemical parameters [15][16][17], and compute the bioactive scores of the designed inhibitors [18].…”

Section: Admet/pharmacokinetics Predictions and Bioactive Evaluationmentioning

confidence: 99%

“…The results (Table 4) revealed that only two of the selected (39b and 39c) including the referenced drug have no alert (PAINS alert = 0) while the remaining compounds (39f, 39g, and 39m) displayed alerts of one (PAINS alert = 1). Thus, compounds 39b and 39c possessed no attributes that would provide false positive biological assays for the compounds [14]. Also, a synthetic accessibility or complexity score of 1-4 indicates easy, 4-7 medium, and 8-10 hard/difficult to A B synthesize [14,15].…”

Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 99%

“…Thus, compounds 39b and 39c possessed no attributes that would provide false positive biological assays for the compounds [14]. Also, a synthetic accessibility or complexity score of 1-4 indicates easy, 4-7 medium, and 8-10 hard/difficult to A B synthesize [14,15]. Interestingly, the synthetic accessibility scores for all the selected compounds and the referenced drug lied within the range of easy (i.e., 1-4) with their predicted values range from 2.55 to 3.92; this is a good indication that all the selected compounds would be very easy to synthesis in the laboratory [28].…”

Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 99%

“…Investigation and determination of intolerable toxicity properties of a drug candidate are extremely important prior to a drug candidate moves into clinical trials phase [14,29]. The investigated toxicity properties of some selected compounds (Table 5) revealed that none of the compounds including the referenced drug is carcinogens with no toxicity tendency toward human ether-a-go-go related gene (hERG I) inhibitor or skin sensitization.…”

Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 99%

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Unveiling novel inhibitors of dopamine transporter via in silico drug design, molecular docking, and bioavailability predictions as potential antischizophrenic agents

2021

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Background The inhibition of dopamine transporter is known to play a significant role in the treatment of schizophrenia-related and other mental disorders. In a continuing from our previous study, computational drug design approach, molecular docking simulation, and pharmacokinetics study were explored for the identification of novel inhibitors dopamine transporter as potential Antischizophrenic agents. Consequently, thirteen (13) new inhibitors of dopamine transporter were designed by selecting the molecule with serial number 39 from our previous study as the template molecule because it exhibits good pharmacological attributes. Results Molecular docking simulation results revealed excellent molecular interactions between the protein target (PDB: 4m48) and the ligands (designed inhibitors) with major interactions that involved hydrogen bonding and hydrophobic interactions. Also, some of the designed inhibitors displayed a superior binding affinity range from − 10.0 to − 10.7 kcal/mol compared to the referenced drug (Lumateperone) with a binding affinity of − 9.7 kcal/mol. Computed physicochemical parameters showed that none of the designed inhibitors including the referenced drug violate Lipinski’s rule of five indicating that all the designed inhibitors would be orally bioavailable as potential drug candidates. Similarly, the ADMET/pharmacokinetics evaluations of some designed inhibitors revealed that they possessed good absorption, distribution, metabolism and excretion properties and none of the inhibitors is neither carcinogens nor toxic toward human ether-a-go-go related gene (hERG I) inhibitor or skin sensitization. Likewise, the BOILED-Egg graphics unveils that all the designed inhibitors demonstrate a high probability to be absorbed by the human gastrointestinal tract and could permeate into the brain. Besides, the predicted bioactive parameters suggested that all the selected inhibitors would be active as drug candidates. Furthermore, the synthetic accessibility scores for all the selected inhibitors and referenced drug lied within the easy zone (i.e., between 1–4) with their computed values range from 2.55 to 3.92, this implies that all the selected inhibitors would be very easy to synthesize in the laboratory. Conclusions Hence, all the designed inhibitors having shown excellent pharmacokinetics properties and good bioavailabilities attributes with remarkable biochemical interactions could be developed and optimized as novel Antischizophrenic agents after the conclusion of other experimental investigations.

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Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 94%

Section: Admet/pharmacokinetics Predictions and Bioactive Evaluationmentioning

confidence: 99%

Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 99%

Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 99%

Section: Admet /Pharmacokinetics Properties and Drug-likeness Predictmentioning

confidence: 99%

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Unveiling novel inhibitors of dopamine transporter via in silico drug design, molecular docking, and bioavailability predictions as potential antischizophrenic agents

2021

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Unique Reactivity of the 1,4‐Bis(silyloxy)‐1,3‐cyclopentadiene Moiety: Application to the Synthesis of 7‐Norbornanone Derivatives

Ikeuchi,

Hirokawa,

Sasage

et al. 2024

Chemistry A European J

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We describe a method for the synthesis of various 2‐silyloxy‐2‐norbornen‐7‐ones that exploits the specific reactivity of the 1,4‐bis(silyloxy)‐1,3‐cyclopentadiene framework, which is generated under silylating reaction conditions from a 2,2‐disubstituted‐1,3‐cyclopentanedione bearing the picolinoyloxy group at the 2' position of its C‐2 side chain. Our reaction system generates a carbocation via the release of the acyloxy group, forms a 4,5‐cis‐fused ring skeleton via the intramolecular attack at the resulting carbocation by a silyloxy‐substituted carbon in the 1,4‐bis(silyloxy)‐1,3‐cyclopentadiene moiety, and induces the skeletal rearrangement of the bicyclic core. This novel transformation of a 1,3‐cyclopentanedione moiety can be developed for the synthesis of other bicyclic frameworks fused to cyclopentenones.

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Target-based virtual screening and molecular interaction studies for lead identification of natural olive compounds against glioblastoma multiforme

Ghosh

Chakraborty

Mukerjee

et al. 2022

Environ Sci Pollut Res

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In-silico anti-inflammatory potential of guaiane dimers from Xylopia vielana targeting COX-2

Cited by 50 publications

References 38 publications

Unveiling novel inhibitors of dopamine transporter via in silico drug design, molecular docking, and bioavailability predictions as potential antischizophrenic agents

Unveiling novel inhibitors of dopamine transporter via in silico drug design, molecular docking, and bioavailability predictions as potential antischizophrenic agents

Unique Reactivity of the 1,4‐Bis(silyloxy)‐1,3‐cyclopentadiene Moiety: Application to the Synthesis of 7‐Norbornanone Derivatives

Target-based virtual screening and molecular interaction studies for lead identification of natural olive compounds against glioblastoma multiforme

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