In silico docking and drug design of herbal ligands for anticancer property

Waghulde, Sandeep; Kale, Mayura; Patil, V S

doi:10.22271/phyto.2018.v7.isp6.1.19

Cited by 3 publications

(2 citation statements)

References 66 publications

(79 reference statements)

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“…With the recent development of technology, presently researchers are using computational methods to predict absorption distribution metabolism excretion (ADME) as well as toxicity profile of the constituents. In silico studies helps in the prediction of pharmacological targets which assists in the prediction of possible pathway of action (Waghulde, Kale, & Patil, 2018). Betulinic acid (BA), triterpenoid ADME study was conducted computationally with the help of PreADMET software by Khan et al, revealed that BA has good permeability from intestinal tissues but poorly permeable from skin, have good plasma protein binding.…”

Section: Pharmacokinetic Profiles Of Some Of the Reported Anti‐denguementioning

confidence: 99%

A systematic review on phytochemicals for the treatment of dengue

Ali¹,

Chorsiya

Anjum

et al. 2020

Phytotherapy Research

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Dengue fever is prevalent in subtopic regions, producing mortality and morbidity worldwide, which have been of major concern to different governments and World Health Organization. The search of new anti‐dengue agents from phytochemicals was assumed to be highly emergent in past. The phytochemicals have been used in wide distribution of vector ailments such as malaria. The demand of the phytochemicals is based on the medicines which are mostly considered to be safer, less harmful than synthetic drugs and nontoxic. This review mentions majorly about the phytochemicals potentially inhibiting dengue fever around the world. The phytochemicals have been isolated from different species, have potential for the treatment of dengue. Different crude extracts and essential oils obtained from different species showed a broad activity against different phytochemicals. The current studies showed that natural products represent a rich source of medicines toward the dengue fever. Furthermore, ethnobotanical surveys and laboratory investigation established identified natural plants species in the development of drug discovery to control the dengue fever.

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Section: Pharmacokinetic Profiles Of Some Of the Reported Anti‐denguementioning

confidence: 99%

A systematic review on phytochemicals for the treatment of dengue

Ali¹,

Chorsiya

Anjum

et al. 2020

Phytotherapy Research

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“…But also the identification, extraction, and purification of the biologically active molecule from a particular plant is the most difficult task. In this manner, computational tools are used to eradicate these problems (6). Among all computational work, docking is one of the best methods because of the identification of active site between Ligand and Receptor in a 3D space which helps to find the biologically active molecule (7).…”

Section: Introductionmentioning

confidence: 99%

Molecular docking studies of potential anticancer agents from Thunbergia Fragrans against Colorectal cancer mutant genes through In silico study

Chandrasekaran¹,

Ramar²

2021

IJAM

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Colorectal cancer (CRC) is one of the deadly diseases which incidence rate will increase every year due to people lifestyle and food habit etc., Moreover, people’s required a new therapeutic molecule to resolve this problem. Therefore plant-based chemical constituents are the best option due to the low side effects, easy availability and cost-effective manner. The flowering plant of Thunbergia fragrans Roxb belongs to the Acanthaceae family has a vast range of medicinal properties, anticancer activity is one among them. Thunbergia fragrans has reported to had chemical constituents of Palmitic acid, Cis-9-Hexadecenal and Campesterol which possess anticancer activity. For the beginning of TF chemical constituents were studied against the Colorectal cancer (CRC) mutant genes such as NRAS (PDB ID: 6ZIZ), Beta-Catenin (PDB ID: 6M93) – Oncogenes; APC (PDB ID: 3NMX), Smad2 (PDB ID: 1KHU) – Tumor Suppressor genes through insilico docking studies. AutoDock 4.2 tool was used to predict the interaction between ligand and receptor, Binding energy and Bond specification in a 3D space. Finally, the results revealed TF chemical constituents showed excellent binding energy against CRC mutant genes such as Palmitic acid against Beta-Catenin (-4.75) and APC (-4.01), Cis-9-Hexadecenal against NRAS (-1.92), Beta-Catenin (-3.96) and APC (-4.41), Campesterol against Beta-Catenin (-8.55) and APC (-8.85) respectively.

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