Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CL<sup>pro</sup>): an<i>in silico</i>screening of alkaloids and terpenoids from African medicinal plants

Gyebi, Gideon A.; Ogunro, Olalekan Bukunmi; Adegunloye, Adegbenro P.; Ogunyemi, Oludare M.; Afolabi, Saheed O.

doi:10.1080/07391102.2020.1764868

Cited by 199 publications

(191 citation statements)

References 41 publications

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“…Apart from above mentioned drugs (both commercial as well as in developmental stage), various phytochemicals like alkaloids, terpenoids and polyphenols (flavonoids and nonflavonoids) as shown in Figure 26, are also found to be effective in combating viral infections [159][160][161][162] including SARS-CoV-2. Different phytochemicals prevent either the entry of virus in host cell or its replication.…”

Section: Durgs Preventing the Viral Rna Synthesis And Replicationmentioning

confidence: 99%

“…Different phytochemicals prevent either the entry of virus in host cell or its replication. For instance, alkaloids and terpenoids, interact with the main protease of virus thus inhibiting its replication within host cell [159] whereas, polyphenolic compounds found to be effective against majority of key proteins of virus including spike protein, main protease and RdRp. [160][161][162] Studies revealed that while isoflavone can block the catalytic site [160] of M pro , theaflavin can interrupt the function of RdRp [161] and variety of flavonoids and nonflavonoids like Kaempferol, curcumin, Fisetin, quercetin, isorhamnetin, resveratrol, etc.…”

Section: Durgs Preventing the Viral Rna Synthesis And Replicationmentioning

confidence: 99%

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A Concise Review of Baseline Facts of SARS‐CoV‐2 for Interdisciplinary Research

2020

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The COVID‐19 pandemic caused by SARS‐CoV‐2 is a global health emergency. Investigation covering various aspects of diagnosis, treatment, and vaccine development for COVID‐19 are being attempted globally. Common goal of reducing loss of life requires accelerated and integrated effort from researchers of different fields i. e. chemistry, biology, clinical/medical science etc. Integrated yet timely effort requires the understanding of interdisciplinary key concepts as well as knowledge of major challenges, present status and strategies. Hence, in this article, we present an overview of baseline/key facts of SARS‐CoV‐2 mingled with current status and strategies in a simple, straight forward and coherent manner. In particular, the review attempts to integrate and arrange the key facts at the interface of chemistry and biology. Overview of epidemiology of SARS‐CoV‐2 virus infection, structural characteristics of virus, detection methods and therapeutic agents based on antibodies, therapeutic agents based on traditional drug molecule, drug development based on specific catalytic enzyme inhibitors, vaccine design approaches have been provided. Since enzyme site and catalytic action is the key for biological process, they have been lucidly explained at molecular level. It is believed that accredited information amalgamated in this report will provide a strong rational and lucid groundwork for the coherent interdisciplinary research to countermeasure covid‐19 crisis.

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Section: Durgs Preventing the Viral Rna Synthesis And Replicationmentioning

confidence: 99%

Section: Durgs Preventing the Viral Rna Synthesis And Replicationmentioning

confidence: 99%

A Concise Review of Baseline Facts of SARS‐CoV‐2 for Interdisciplinary Research

2020

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“…African medicinal plants were screened through in silico studies and bioactive alkaloids and terpenoids were docked to the 3CLpro of the novel SARS-CoV-2. 10-Hydroxyusambarensine, Cryptoquindoline, 6-Oxoisoiguesterin, 22-Hydroxyhopan-3-one, Cryptospirolepine, Isoiguesterin and 20-Epibryonolic acid were found with good docking a nities [14]. Among Isothymol, Thymol, Limonene, Pcymene and c-terpinene from Algerian plant Ammoides verticillata (Desf.)…”

Section: Introductionmentioning

confidence: 98%

Inhibitory Effect of Phytochemicals from Azadirachta indica A Juss. and Tinospora cordifolia (Thunb.) Miers against SARS-CoV-2 Mpro and Spike Protease- An In Silico Analysis

MURALIKUMAR

CHANDRASEKAR

2020

Preprint

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Abstract COVID 19 caused by SARS-CoV-2 is spreading worldwide and affected 10 million people with a mortality rate between 0.5 % to 5%. Medicinal plants from China, Morocco, Algeria, Africa and India were tested for antiviral efficacy in SARS-CoV-2. Ayurveda Medicine described many medicinal plants. The Nimba (Azadirachta indica A. Juss) is used in fever, bacterial and viral infections, and Amrita (Tinospora cordifolia (Thunb.) Miers) is used as antiviral, antipyretic, and anti-inflammatory purposes. The combination of both these plants is called Nimbamritam, and it is widely used in pyrexia, dermatitis, viral infections, etc. Spike protease (PDB ID 6VXX) and Mpro (PDB ID 6LU) were retrieved from RCSB and 16 ligands from A. indica and 6 ligands from T. cordifolia were obtained from IMPPAT and PubChem. AutoDock Vina embedded PyRx was used for docking. Remdesivir was taken as a reference drug. In silico study of Cordifolide A of T cordifolia showed the highest scores with -8.2 Kcal/mol and -10.3Kcal/mol with Mpro protease and Spike protease respectively. Cordifolide A had 4 H bonds and Kaempferol had 7 non-conventional bonds, including van der Waal with Mpro (6LU7) protease. The interactions with 6VXX had 5 H bonds in each ligand Cordifolide A and Azadirachtin B. The prevention of virus entry by targeting spike protease host receptor ACE2 and restricting replication of the viral genome by targeting Mpro residues were identified in our study. A. indica and T. cordifolia are promising therapeutic agents in COVID 19.

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“…In the active research of nding molecule that can treat COVID-19, two approaches are currently being used. One is to nd molecules that can be used as potential treatment against COVID-19 among several FDA-approved drugs [2][3], while the other is to identify from plants biodiversity potential inhibitors (phytochemicals) of SARS-CoV-2's main protease using molecular modeling approaches [4][5].…”

Section: Introductionmentioning

confidence: 99%

“…During molecular modeling approaches of nding potentials inhibitors, particular emphasis is placed on the signi cance of binding a nity of ligand-protein complexes and on their drug-likeness properties [4,6].…”

Section: Introductionmentioning

confidence: 99%

Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora edulis

Mpiana¹,

Matondo²,

Kilembe³

et al. 2020

Preprint

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SARS-CoV-2 is the causative agent of the COVID-19 disease. Pathophysiologically, high levels of proinflammatory cytokines in the serum of SARS-CoV-2 patients are reported, which is so-called the cytokine storm. In this study, molecular docking calculations of six bioactive compounds from Passiflora edulis with anti-inflammatory activity in interaction with the main protease of SARS-CoV-2 were performed, and their pharmacokinetic properties were predicted. The results of their molecular simulations and the ADME-T profiles of each ligand (Absorption, Distribution, Metabolism, Excretion and Toxicity) suggest their use as potential treatment for SARS-CoV-2. Among the six investigated compounds in which four flavonoids and two alkaloids, the best docked ligands are quercetin (-8.2 kcal/mol), chrysin (-8.0 kcal/mol), kaempferol (-7.9 kcal/mol) and luteolin (-7.7 kcal/mol), both flavonoids compounds. Their pharmacokinetic studies using SwissADME, preADMET and pkCSM Web servers establish the good ADMET profile for each ligand.

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Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CL^pro): anin silicoscreening of alkaloids and terpenoids from African medicinal plants

Cited by 199 publications

References 41 publications

A Concise Review of Baseline Facts of SARS‐CoV‐2 for Interdisciplinary Research

A Concise Review of Baseline Facts of SARS‐CoV‐2 for Interdisciplinary Research

Inhibitory Effect of Phytochemicals from Azadirachta indica A Juss. and Tinospora cordifolia (Thunb.) Miers against SARS-CoV-2 Mpro and Spike Protease- An In Silico Analysis

Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora edulis

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Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CLpro): anin silicoscreening of alkaloids and terpenoids from African medicinal plants

Cited by 199 publications

References 41 publications

A Concise Review of Baseline Facts of SARS‐CoV‐2 for Interdisciplinary Research

A Concise Review of Baseline Facts of SARS‐CoV‐2 for Interdisciplinary Research

Inhibitory Effect of Phytochemicals from Azadirachta indica A Juss. and Tinospora cordifolia (Thunb.) Miers against SARS-CoV-2 Mpro and Spike Protease- An In Silico Analysis

Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora edulis

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Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CL^pro): anin silicoscreening of alkaloids and terpenoids from African medicinal plants