In Silico Evaluation of Antifungal Compounds from Nigella Sativa Against Black Fungus

Nigella sativa, often known as Black seed, has been used as a natural cure for a variety of illnesses for ages across various cultures. It comprises numerous active substances which includes carvacrol, nigellimine, nigellicine, and nigellidine which are only few of the many active substances. Depend...

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Bibliographic Details
Published in2023 10th International Conference on Computing for Sustainable Global Development (INDIACom) pp. 455 - 459
Main Authors Rai, Manshi, Kaur, Amanpreet, Sharma, Priya, Kruthi, M Nithya, Santoshi, Seneha, Bansal, Hina
Format Conference Proceeding
LanguageEnglish
Published Bharati Vidyapeeth, New Delhi 15.03.2023
Subjects
Anti-fungal
Antifungal
Chemicals
Compounds
Diseases
Drugs
Immune system
Inhibitors
MM GBSA
Molecular Docking
Mucormycosis
Nigella Sativa
Phytochemical Compounds
Therapeutic Effects
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Summary:Nigella sativa, often known as Black seed, has been used as a natural cure for a variety of illnesses for ages across various cultures. It comprises numerous active substances which includes carvacrol, nigellimine, nigellicine, and nigellidine which are only few of the many active substances. Depending on the underlying health of the patients, Mucormycosis also known as Black fungus infection, has a death rate of 46-96%. Uncommon opportunistic infections like fungus typically strike patients with weakened immune systems. In this study, compounds showing antifungal properties from Nigella Sativa were screened using molecular docking against Mucormycosis or black fungus infection to identify potential inhibitors. In this study the already established therapeutic target of Mucormycosis exo-l,3-beta-glucan synthase have been explored for interaction study. In order to deepen our understanding of the free energy binding studies, we have performed molecular docking analysis and additional MM-GBSA calculations. The computational study showed that the interaction scores of the chosen drugs with the chosen target were encouraging. The outcomes of this study pave the path for additional research into chemicals with potential profiles against the extremely rare but fatal disease known as Mucormycosis.